1,6-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 404190
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n(c2c(c1)ccc(c2)C)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc2c(n1C)cc(cc2)C)Cc1ccncc1
• InChI: InChI=1S/C22H24N4O2/c1-15-3-4-17-12-20(25(2)19(17)11-15)22(28)26(13-16-7-9-23-10-8-16)14-18-5-6-21(27)24-18/h3-4,7-12,18H,5-6,13-14H2,1-2H3,(H,24,27)/t18-/m0/s1
• InChIKey: HBOQGRUZAUBOJW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 1,6-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)indole-2-carboxamide
• 别名: 1,6-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.732932
• LogD (pH = 7.4): 1.8409127
• Log P: 1.8425323
• 摩尔折射率: 108.2465 cm^3
• 极化性: 42.116173 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
• Acid pKa: 14.117153
• 质子受体: 3

Provided by Chembridge

• 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
• 质子受体: 3