(3S,4R)-4-(2-methylphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 856505
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)c2cnc(cc2)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H20N2O3/c1-12-5-3-4-6-15(12)16-10-21(11-17(16)19(23)24)18(22)14-8-7-13(2)20-9-14/h3-9,16-17H,10-11H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: DUOPDWMOXOBOAO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[(6-methylpyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): 0.41701975
• LogD (pH = 7.4): -1.1937207
• Log P: 1.1974497
• 摩尔折射率: 90.5991 cm^3
• 极化性: 34.38314 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.8043568
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.68
• LOG S: -3.0
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1