3-ethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 518680
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C22H24N4O2/c1-2-17-18-7-3-4-8-19(18)25-21(17)22(28)26(13-15-6-5-11-23-12-15)14-16-9-10-20(27)24-16/h3-8,11-12,16,25H,2,9-10,13-14H2,1H3,(H,24,27)/t16-/m0/s1
• InChIKey: FQZKTVQGQPZDDY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 3-ethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: 3-ethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.338239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9911628
• LogD (pH = 7.4): 2.0624151
• Log P: 2.0634248
• 摩尔折射率: 107.9508 cm^3
• 极化性: 42.199253 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: 2.14
• LOG S: -2.47
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6