5,6-dimethyl-2-oxo-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 424701
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccccn1
• InChI: InChI=1S/C19H22N4O3/c1-12-9-16(18(25)21-13(12)2)19(26)23(10-14-5-3-4-8-20-14)11-15-6-7-17(24)22-15/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H,21,25)(H,22,24)/t15-/m0/s1
• InChIKey: BXTLKVXLUACSKV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(2-pyridinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4308205
• LogD (pH = 7.4): -0.4134696
• Log P: -0.4131461
• 摩尔折射率: 97.7289 cm^3
• 极化性: 36.917984 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: -1.93
• LOG S: -0.15
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5