(3S,4S)-4-cyclopropyl-1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 730328
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C19H20N2O4/c1-20-16-5-3-2-4-12(16)13(8-17(20)22)18(23)21-9-14(11-6-7-11)15(10-21)19(24)25/h2-5,8,11,14-15H,6-7,9-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: GYTTWJDGGFSTFP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9301038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5667303
• LogD (pH = 7.4): -2.1878035
• Log P: 1.0099893
• 摩尔折射率: 91.4558 cm^3
• 极化性: 34.857265 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: 1.11
• LOG S: -2.63
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 3