1-methyl-6-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 338873
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H22N2O/c1-15-6-3-4-7-18(15)19-8-5-12-23(19)21(24)17-10-9-16-11-13-22(2)20(16)14-17/h3-4,6-7,9-11,13-14,19H,5,8,12H2,1-2H3
• InChIKey: CBVXOHOMFJNLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-6-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]indole
• 别名: 1-methyl-6-{[2-(2-methylphenyl)-1-pyrrolidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2971354
• LogD (pH = 7.4): 4.2971354
• Log P: 4.2971354
• 摩尔折射率: 97.778 cm^3
• 极化性: 38.179596 Å^3
• 极化表面积: 25.24 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: 1
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.27
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2