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

• ChemBase编号: 633548
• 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(C[C@H]1NC(=O)CC1)Cc1ncccc1)c2)C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-14-15(2)24-20-8-6-16(11-19(14)20)22(28)26(12-17-5-3-4-10-23-17)13-18-7-9-21(27)25-18/h3-6,8,10-11,18,24H,7,9,12-13H2,1-2H3,(H,25,27)/t18-/m0/s1
• InChIKey: YUWJFSBJIFYGHW-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-2-ylmethyl)-1H-indole-5-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
• 别名: 2,3-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9622155
• LogD (pH = 7.4): 1.9796609
• Log P: 1.9798883
• 摩尔折射率: 108.0998 cm^3
• 极化性: 42.112495 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