1-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 508125
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1CC(C(C1)(O)C)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CC(C(C1)(C)C)(C)O)c(n2C)C
• InChI: InChI=1S/C19H26N2O3/c1-12-16(14-9-13(24-6)7-8-15(14)20(12)5)17(22)21-10-18(2,3)19(4,23)11-21/h7-9,23H,10-11H2,1-6H3
• InChIKey: HJFLZBGCAKTBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: 1-(5-methoxy-1,2-dimethylindole-3-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• 别名: 1-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-3,4,4-trimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.157426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.145918
• LogD (pH = 7.4): 2.145918
• Log P: 2.1459181
• 摩尔折射率: 94.7823 cm^3
• 极化性: 37.189945 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.95
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2