1,6-dimethyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-indole-2-carboxamide

• ChemBase编号: 716085
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(n(c2c(c1)ccc(c2)C)C)C(=O)NC1(CN2CCCC2)CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)n(C)c(c2)C(=O)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C22H31N3O/c1-17-8-9-18-15-20(24(2)19(18)14-17)21(26)23-22(10-4-3-5-11-22)16-25-12-6-7-13-25/h8-9,14-15H,3-7,10-13,16H2,1-2H3,(H,23,26)
• InChIKey: WEDRJKMRLYRJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,6-dimethyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]indole-2-carboxamide
• 别名: 1,6-dimethyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.095741
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6354458
• LogD (pH = 7.4): 2.08191
• Log P: 3.950904
• 摩尔折射率: 107.3989 cm^3
• 极化性: 42.258167 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.04
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4