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

• ChemBase编号: 620278
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C19H20N2O4/c1-12-6-5-8-16(20-12)18(22)21-10-14(15(11-21)19(23)24)13-7-3-4-9-17(13)25-2/h3-9,14-15H,10-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: UXLCKLUKMWXKLE-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.6491 cm^3
• 极化性: 35.160217 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.9096544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09279348
• LogD (pH = 7.4): -1.5160025
• Log P: 1.6963413

Provided by Chembridge

• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.9