2,4-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)quinoline-7-carboxamide

• ChemBase编号: 842511
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N(C(=O)c1cc2nc(cc(c2cc1)C)C)(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc2c(c1)nc(cc2C)C)Cc1ccccn1
• InChI: InChI=1S/C23H24N4O2/c1-15-11-16(2)25-21-12-17(6-8-20(15)21)23(29)27(13-18-5-3-4-10-24-18)14-19-7-9-22(28)26-19/h3-6,8,10-12,19H,7,9,13-14H2,1-2H3,(H,26,28)/t19-/m0/s1
• InChIKey: QJJMSBOAHJFFPV-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)quinoline-7-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)quinoline-7-carboxamide
• 别名: 2,4-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)quinoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.802686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9225855
• LogD (pH = 7.4): 1.9699664
• Log P: 1.9705899
• 摩尔折射率: 110.3764 cm^3
• 极化性: 43.52597 Å^3
• 极化表面积: 75.19 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: -0.21
• LOG S: -1.86
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5