(2S,4R)-4-amino-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 786417
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(C)c(n(c1=O)C)CC)N
• InChI: InChI=1S/C16H24N4O3/c1-5-12-9(2)6-11(15(22)19(12)4)16(23)20-8-10(17)7-13(20)14(21)18-3/h6,10,13H,5,7-8,17H2,1-4H3,(H,18,21)/t10-,13+/m1/s1
• InChIKey: WUNIZCOMYAIJJZ-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.4708805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.245603
• LogD (pH = 7.4): -3.0435395
• Log P: -1.305962
• 摩尔折射率: 88.3222 cm^3
• 极化性: 33.441914 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.63
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 3