5-[(3S,4R)-3-carboxy-4-phenylpyrrolidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 603465
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)O)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CC(n1cc(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ccccc2)c(=O)c(c1)C(=O)O)C
• InChI: InChI=1S/C21H22N2O6/c1-12(2)22-10-16(18(24)17(11-22)21(28)29)19(25)23-8-14(15(9-23)20(26)27)13-6-4-3-5-7-13/h3-7,10-12,14-15H,8-9H2,1-2H3,(H,26,27)(H,28,29)/t14-,15+/m0/s1
• InChIKey: FREZXLLWQZPTFZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-carboxy-4-phenylpyrrolidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-[(3S,4R)-3-carboxy-4-phenylpyrrolidine-1-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxylic acid
• 别名: 5-{[(3S*,4R*)-3-carboxy-4-phenylpyrrolidin-1-yl]carbonyl}-1-isopropyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5426471
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6890486
• LogD (pH = 7.4): -4.873554
• Log P: 1.5283045
• 摩尔折射率: 104.0362 cm^3
• 极化性: 39.537506 Å^3
• 极化表面积: 115.22 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: 6
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.69
• 极化表面积: 116.91 Å^2
• 可自由旋转的化学键: 5