(3S,4R)-1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 407241
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C22H20N2O4/c1-23-19-10-6-5-9-15(19)16(11-20(23)25)21(26)24-12-17(18(13-24)22(27)28)14-7-3-2-4-8-14/h2-11,17-18H,12-13H2,1H3,(H,27,28)/t17-,18+/m0/s1
• InChIKey: MEIWYPHDKCJMKM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-methyl-2-oxoquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9875364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35446346
• LogD (pH = 7.4): -1.2902532
• Log P: 1.8759314
• 摩尔折射率: 104.2034 cm^3
• 极化性: 39.627155 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 3