(3S,4R)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 736099
• 分子式: C18H17ClN2O4
• 平均质量: 360.79158
• 单一同位素质量: 360.08768471
• SMILES: N1(C(=O)c2cc(c(=O)[nH]c2)Cl)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H17ClN2O4/c1-10-4-2-3-5-12(10)13-8-21(9-14(13)18(24)25)17(23)11-6-15(19)16(22)20-7-11/h2-7,13-14H,8-9H2,1H3,(H,20,22)(H,24,25)/t13-,14+/m0/s1
• InChIKey: DEBKGMIIORVEOA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3140483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33827767
• LogD (pH = 7.4): -1.4084495
• Log P: 1.5497586
• 摩尔折射率: 93.6861 cm^3
• 极化性: 35.25792 Å^3
• 极化表面积: 86.71 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: 0.67
• LOG S: -2.4
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3