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

• ChemBase编号: 863729
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ccncc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc(=O)[nH]c2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C21H20N4O3/c26-19-6-5-15(23-19)13-25(12-14-7-9-22-10-8-14)21(28)17-11-20(27)24-18-4-2-1-3-16(17)18/h1-4,7-11,15H,5-6,12-13H2,(H,23,26)(H,24,27)/t15-/m0/s1
• InChIKey: MMSLUDOSOGFMHQ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.257704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43447155
• LogD (pH = 7.4): 0.54245245
• Log P: 0.54407257
• 摩尔折射率: 105.3088 cm^3
• 极化性: 39.42839 Å^3
• 极化表面积: 91.4 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: 2
• Log P: -1.25
• LOG S: -0.89
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5