![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI)
| Pangunang Pisikal nga mga Kinaiya | Bili | kahimtang |
| Molekular nga Timbang | 641.75 | - |
| Boiling Point (Gitagna) | 768.7±60.0 °C | Press: 760 Torr |
| Densidad (Gitagna) | 1.237±0.06 g/cm3 | Temp: 20 °C;Press: 760 Torr |
| pKa (Gitagna) | 14.50±0.40 | Labing Acid nga Temp: 25 °C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC =C(OC)C=C7
Isomeric SMILES C(OC[C@H]1N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC= C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5-11-28,30-18-22-34(46- 2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44)47-27-39-37-14-8-6-12-35(37) 36-13-7-9-15-38(36)39/h3-23,31-32,39,43H,24-27H2,1-2H3/t31-,32+/m0/s1
Yawe sa InChI
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 Ubang Ngalan alang niini nga Substansya
1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S-trans)- (ZCI);9H-Fluoren-9-ylmethyl (2S,4R)-2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-1-pyrrolidinecarboxylate (ACI)
| Mga kabtangan nga magamit |
| Biyolohikal |
| Kemikal |
| Densidad |
| Lipinski |
| May Kalabutan sa Istruktura |
| Sa kainit |
Biyolohikal
| Property | Bili | kahimtang | Tinubdan |
| Bioconcentration Factor | 1.00 x 106 | pH 1;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 2;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 3;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 4;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 5;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 6;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 7;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 8;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 9;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 10;Temperatura: 25 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Property | Bili | kahimtang | Tinubdan |
| Si Koc | 7.70 x 105 | pH 1;Temperatura: 25 °C | (1) ACD |
| Si Koc | 7.70 x 105 | pH 2;Temperatura: 25 °C | (1) ACD |
| Si Koc | 7.70 x 105 | pH 3;Temperatura: 25 °C | (1) ACD |
| Si Koc | 7.70 x 105 | pH 4;Temperatura: 25 °C | (1) ACD |
| Si Koc | 7.70 x 105 | pH 5;Temperatura: 25 °C | (1) ACD |
| Si Koc | 7.70 x 105 | pH 6;Temperatura: 25 °C | (1) ACD |
| Si Koc | 7.70 x 105 | pH 7;Temperatura: 25 °C | (1) ACD |
| Si Koc | 7.70 x 105 | pH 8;Temperatura: 25 °C | (1) ACD |
| Si Koc | 7.70 x 105 | pH 9;Temperatura: 25 °C | (1) ACD |
| Si Koc | 7.70 x 105 | pH 10;Temperatura: 25 °C | (1) ACD |
| Property | Bili | kahimtang | Tinubdan |
| logD | 8.29 | pH 1;Temperatura: 25 °C | (1) ACD |
| logD | 8.29 | pH 2;Temperatura: 25 °C | (1) ACD |
| logD | 8.29 | pH 3;Temperatura: 25 °C | (1) ACD |
| logD | 8.29 | pH 4;Temperatura: 25 °C | (1) ACD |
| logD | 8.29 | pH 5;Temperatura: 25 °C | (1) ACD |
| logD | 8.29 | pH 6;Temperatura: 25 °C | (1) ACD |
| logD | 8.29 | pH 7;Temperatura: 25 °C | (1) ACD |
| logD | 8.29 | pH 8;Temperatura: 25 °C | (1) ACD |
| logD | 8.29 | pH 9;Temperatura: 25 °C | (1) ACD |
| logD | 8.29 | pH 10;Temperatura: 25 °C | (1) ACD |
| logP | 8.289±0.729 | Temperatura: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 4.7 x 10-6 g/L | Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 1;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 2;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 3;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 4;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 5;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 6;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 7;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 8;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 9;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 10;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | Walay Buffered nga Tubig pH 7.00;Temperatura: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 7.3 x 10-9 mol/L | Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 7.3 x 10-9 mol/L | pH 1;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 7.3 x 10-9 mol/L | pH 2;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 7.3 x 10-9 mol/L | pH 3;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 7.3 x 10-9 mol/L | pH 4;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 7.3 x 10-9 mol/L | pH 5;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 7.3 x 10-9 mol/L | pH 6;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 7.3 x 10-9 mol/L | pH 7;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 7.3 x 10-9 mol/L | pH 8;Temperatura: 25 °C | (1) ACD |
| Property | Bili | kahimtang | Tinubdan |
| Pagkamatunaw sa Molar | 7.3 x 10-9 mol/L | pH 9;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 7.3 x 10-9 mol/L | pH 10;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 7.3 x 10-9 mol/L | Walay Buffered nga Tubig pH 7.00;Temperatura: 25 °C | (1) ACD |
| Molekular nga Timbang | 641.75 | ||
| pKa | 14.50±0.40 | Labing Acid nga Temp: 25 °C | (1) ACD |
| pKa | -3.24±0.60 | Labing Sukaranan nga Temp: 25 °C | (1) ACD |
| Presyon sa singaw | 7.42 x 10-25 Torr | Temperatura: 25 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Densidad
| Property | Bili | kahimtang | Tinubdan |
| Densidad | 1.237±0.06 g/cm3 | Temp: 20 °C;Press: 760 Torr | (1) ACD |
| Volume sa Molar | 518.4±3.0 cm3/mol | Temp: 20 °C;Press: 760 Torr | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Bili | kahimtang | Tinubdan |
| Libre nga Rotatable Bonds | 12 | (1) ACD | |
| H Mga tigdawat | 7 | (1) ACD | |
| H Mga Donor | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 8 | (1) ACD | |
| logP | 8.289±0.729 | Temperatura: 25 °C | (1) ACD |
| Molekular nga Timbang | 641.75 |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
May Kalabutan sa Istruktura
| Property | Bili | kahimtang | Tinubdan |
| Polar Surface Area | 77.5 A2 | (1) ACD | |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Sa kainit
| Property | Bili | kahimtang | Tinubdan |
| Nagbukal nga Punto | 768.7±60.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 117.42±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 418.7±32.9 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Magamit ang spectra
1H NMR
13C NMR
![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](https://cdn.globalso.com/nvchem/C48H54N7O8P-300x300.png)
![118 Re36H44N2O8Si Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1- dimethylethyl)dimethylsilyl]- (9CI, ACI)](https://cdn.globalso.com/nvchem/118-Re36H44N2O8Si-Uridine-300x300.jpg)
![C43H55N4O10P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methox yethyl)- 5-methyl-, 3′ – [2-cyanoethyl N,N-bis(1- methylethyl)phosphor amidite] (ACI)](https://cdn.globalso.com/nvchem/C43H55N4O10P-Uridine-300x300.png)
![C44H53FN7O8 Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N, N-bis(1-methyl ethyl)phosphoramidite] (ACI)](https://cdn.globalso.com/nvchem/C44H53FN7O8-300x300.png)
![C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315](https://cdn.globalso.com/nvchem/C41H43N3O9-Cytidine-300x300.jpg)