2-(3,4-dimethoxyphenyl)-5-{[2-(4-hydroxy-3-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile

• ChemBase编号: 166619
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c1(c(ccc(c1)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C)O)OC
• Canonical SMILES: COc1cc(ccc1OC)C(C(C)C)(CCCN(CCc1ccc(c(c1)OC)O)C)C#N
• InChI: InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28(3)15-12-20-8-10-22(29)24(16-20)31-5/h8-11,16-17,19,29H,7,12-15H2,1-6H3
• InChIKey: CAAKRPRWCVWYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-5-{[2-(4-hydroxy-3-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-5-{[2-(4-hydroxy-3-methoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile
• 别名: α-[3-[[2-(4-Hydroxy-3-methoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-α -(1-methylethyl)-benzeneacetonitrile; D 702; PR 24; p-O-Desmethyl Verapamil

登记号

• CAS号: 77326-93-3
• PubChem SID: 162260752
• PubChem CID: 157039

理论计算性质

• Acid pKa: 10.379865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4792407
• LogD (pH = 7.4): 2.6434643
• Log P: 4.512338
• 摩尔折射率: 128.1656 cm^3
• 极化性: 49.626072 Å^3
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Ethyl Acetate; Methanol
• 外观: Brown Low-Melting Solid

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D296750

Verapamil metabolite.

参考文献

• Nelson, W.L., et al.: Drug Metab. Dispos., 16, 184 (1988)