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

• ChemBase编号: 605568
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc2c(n1C)ccc(c2)C)Cc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-15-5-7-19-17(10-15)11-20(25(19)2)22(28)26(13-16-4-3-9-23-12-16)14-18-6-8-21(27)24-18/h3-5,7,9-12,18H,6,8,13-14H2,1-2H3,(H,24,27)/t18-/m0/s1
• InChIKey: NPCOBDPTCORVIB-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.121215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7702702
• LogD (pH = 7.4): 1.8415228
• Log P: 1.8425323
• 摩尔折射率: 108.2465 cm^3
• 极化性: 42.116787 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.59
• LOG S: -1.45
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5