(3S,4R)-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 567243
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C20H23N3O4/c1-4-17-12(2)9-14(18(24)22(17)3)19(25)23-10-15(16(11-23)20(26)27)13-5-7-21-8-6-13/h5-9,15-16H,4,10-11H2,1-3H3,(H,26,27)/t15-,16+/m0/s1
• InChIKey: YDQOPEREMZKLAK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9232042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.929761
• LogD (pH = 7.4): -2.5337214
• Log P: -0.6314459
• 摩尔折射率: 101.2936 cm^3
• 极化性: 38.074642 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.1
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4