2-(3,4-dimethoxyphenyl)-2-(2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}ethyl)-3-(2H3)methyl(2H4)butanenitrile hydrochloride

• ChemBase编号: 165337
• 分子式: C26H37ClN2O4
• 平均质量: 477.03598
• 单一同位素质量: 476.24418535
• SMILES: c1(c(ccc(c1)CCN(CCC(c1cc(c(cc1)OC)OC)(C(C)C)C#N)C)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1OC)CCN(CCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C.Cl
• InChI: InChI=1S/C26H36N2O4.ClH/c1-19(2)26(18-27,21-9-11-23(30-5)25(17-21)32-7)13-15-28(3)14-12-20-8-10-22(29-4)24(16-20)31-6;/h8-11,16-17,19H,12-15H2,1-7H3;1H
• InChIKey: FVLOHGQKBZSXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-2-(2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}ethyl)-3-(^2H₃)methyl(^2H₄)butanenitrile hydrochloride
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-2-(2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}ethyl)-3-(^2H₃)methyl(^2H₄)butanenitrile hydrochloride
• 别名: α-[2-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]ethyl]-3,4-dimethoxy-α-(1-methylethyl-d7)benzeneacetonitrile Hydrochloride; 4-[(3,4-Dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxyphenyl)-2-(isopropyl-d7)butyronitrile Monohydrochloride; D 517-d7 Hydrochloride (Verapamil Impurity)

登记号

• PubChem SID: 162259470
• PubChem CID: 71315157

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5998603
• LogD (pH = 7.4): 3.3157985
• Log P: 4.598617
• 摩尔折射率: 128.0469 cm^3
• 极化性: 49.698406 Å^3
• 极化表面积: 63.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D100047

Labelled Verapamil (V125000) impurity.

参考文献

• Arrendale, R.F., et al.: J. Chromatog., 518, 307 (1990)