1-methyl-2-oxo-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 430221
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc(=O)n(c2c1cccc2)C)Cc1ccccn1
• InChI: InChI=1S/C22H22N4O3/c1-25-19-8-3-2-7-17(19)18(12-21(25)28)22(29)26(13-15-6-4-5-11-23-15)14-16-9-10-20(27)24-16/h2-8,11-12,16H,9-10,13-14H2,1H3,(H,24,27)/t16-/m0/s1
• InChIKey: MEAHYVFFWZUJOB-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47193724
• LogD (pH = 7.4): 0.48938307
• Log P: 0.48961055
• 摩尔折射率: 107.9025 cm^3
• 极化性: 41.266815 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.24
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5