1,6-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 566033
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(n(c2c(c1)ccc(c2)C)C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)n(C)c(c2)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-17-8-9-19-15-22(25(2)21(19)14-17)23(27)24-11-13-26-12-10-20(16-26)18-6-4-3-5-7-18/h3-9,14-15,20H,10-13,16H2,1-2H3,(H,24,27)
• InChIKey: MJDWIEZECNKMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,6-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]indole-2-carboxamide
• 别名: 1,6-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.915911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9364932
• LogD (pH = 7.4): 2.7016845
• Log P: 3.7266414
• 摩尔折射率: 111.0617 cm^3
• 极化性: 43.317345 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.34
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5