(3S,4R)-4-(2-methoxyphenyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 338284
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1nc(ccc1)C)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccc(n1)C
• InChI: InChI=1S/C19H22N2O3/c1-13-6-5-7-14(20-13)10-21-11-16(17(12-21)19(22)23)15-8-3-4-9-18(15)24-2/h3-9,16-17H,10-12H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: LQIHKCHUXXBPEN-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3524084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69287676
• LogD (pH = 7.4): -0.71804625
• Log P: -0.69185877
• 摩尔折射率: 91.1698 cm^3
• 极化性: 35.65892 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.01
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5