N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 778527
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CN(C(=O)C1)Cc1cnccc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CC(=O)N(C1)Cc1cccnc1)C
• InChI: InChI=1S/C24H28N4O2/c1-4-21-16(3)20-9-15(2)8-18(23(20)27-21)12-26-24(30)19-10-22(29)28(14-19)13-17-6-5-7-25-11-17/h5-9,11,19,27H,4,10,12-14H2,1-3H3,(H,26,30)
• InChIKey: IBFFQLDMLGXRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.515821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4461403
• LogD (pH = 7.4): 2.5174048
• Log P: 2.5184145
• 摩尔折射率: 117.8703 cm^3
• 极化性: 45.93502 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.56
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6