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

• ChemBase编号: 702586
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N(Cc1ccccn1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C21H26N4O3/c1-4-18-14(2)11-17(20(27)24(18)3)21(28)25(12-15-7-5-6-10-22-15)13-16-8-9-19(26)23-16/h5-7,10-11,16H,4,8-9,12-13H2,1-3H3,(H,23,26)/t16-/m0/s1
• InChIKey: UMUFQWUVQQLXOT-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0715475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31537893
• LogD (pH = 7.4): 0.33282492
• Log P: 0.33305237
• 摩尔折射率: 107.1496 cm^3
• 极化性: 40.591488 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.15
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6