(2S,3S,4S,5R,6R)-6-{[4-cyano-4-(3,4-dimethoxyphenyl)-4-[(1,1,1,3,3,3-2H6)propan-2-yl]butyl][2-(3,4-dimethoxyphenyl)ethyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 175737
• 分子式: C32H44N2O10
• 平均质量: 616.69916
• 单一同位素质量: 616.29959562
• SMILES: O1[C@H]([C@@H](O)[C@H]([C@@H]([C@@H]1C(=O)O)O)O)N(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)CCc1ccc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN([C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N
• InChI: InChI=1S/C32H44N2O10/c1-19(2)32(18-33,21-9-11-23(41-4)25(17-21)43-6)13-7-14-34(15-12-20-8-10-22(40-3)24(16-20)42-5)30-28(37)26(35)27(36)29(44-30)31(38)39/h8-11,16-17,19,26-30,35-37H,7,12-15H2,1-6H3,(H,38,39)/t26-,27-,28+,29-,30+,32?/m0/s1
• InChIKey: PMBMAYXZKGXGNE-OOIBDUHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6R)-6-{[4-cyano-4-(3,4-dimethoxyphenyl)-4-[(1,1,1,3,3,3-^2H₆)propan-2-yl]butyl][2-(3,4-dimethoxyphenyl)ethyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6R)-6-{[4-cyano-4-(3,4-dimethoxyphenyl)-4-[(1,1,1,3,3,3-^2H₆)propan-2-yl]butyl][2-(3,4-dimethoxyphenyl)ethyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: 1-[[4-Cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl-d6][2-(3,4-dimethoxyphenyl)ethyl]amino]-1-deoxy-β-D-glucopyranuronic Acid; Nor Verapamil-d6 N-β-D-Glucuronide

登记号

• PubChem SID: 164231647
• PubChem CID: 71751262

理论计算性质

• Acid pKa: 2.920484
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 0.22841397
• LogD (pH = 7.4): -0.18112144
• Log P: 0.23483948
• 摩尔折射率: 160.1774 cm^3
• 极化性: 63.176792 Å^3
• 极化表面积: 171.17 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - N877512

A labelled metabolite of Verapamil.

参考文献

• Mutlib, A., et al.: J. Pharm. Exp. Ther., 252, 539 (1990)
• Walles, M., et al.: Drug Metab. Dispos., 29, 761 (1990)
• Borlak, J., et al.: Xenobiotica, 33, 655 (1990)