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

• ChemBase编号: 854873
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1)c2)C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-14-15(2)24-20-7-5-17(10-19(14)20)22(28)26(12-16-4-3-9-23-11-16)13-18-6-8-21(27)25-18/h3-5,7,9-11,18,24H,6,8,12-13H2,1-2H3,(H,25,27)/t18-/m0/s1
• InChIKey: JAZZHNZEBAWVMR-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0867405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8261536
• LogD (pH = 7.4): 1.8974069
• Log P: 1.8984165
• 摩尔折射率: 108.622 cm^3
• 极化性: 42.111645 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: -0.16
• LOG S: -1.82
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5