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

• ChemBase编号: 685266
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H20N2O3/c1-12-6-3-4-8-14(12)15-10-21(11-16(15)19(23)24)18(22)17-9-5-7-13(2)20-17/h3-9,15-16H,10-11H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: OVRSCXXXBPGEDU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1378946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98531556
• LogD (pH = 7.4): -0.7102301
• Log P: 2.367434
• 摩尔折射率: 90.2271 cm^3
• 极化性: 34.388237 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.24
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3