1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-3-phenylpyrrolidin-3-ol

• ChemBase编号: 364085
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CC(CC1)(c1ccccc1)O
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-22-18-13-17(26-2)9-8-15(18)12-19(22)20(24)23-11-10-21(25,14-23)16-6-4-3-5-7-16/h3-9,12-13,25H,10-11,14H2,1-2H3
• InChIKey: FZJNIQBRLJJTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-(6-methoxy-1-methylindole-2-carbonyl)-3-phenylpyrrolidin-3-ol
• 别名: 1-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-3-phenylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.649576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2623477
• LogD (pH = 7.4): 2.2623477
• Log P: 2.262348
• 摩尔折射率: 100.6148 cm^3
• 极化性: 39.497746 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.01
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3