(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methylpyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 577108
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)c1nccc(c1)C)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)c1nccc(c1)C
• InChI: InChI=1S/C19H22N2O4/c1-12-7-8-20-17(9-12)21-10-14(15(11-21)19(22)23)13-5-4-6-16(24-2)18(13)25-3/h4-9,14-15H,10-11H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: CAASKBWXDHYXFQ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.986603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2329259
• LogD (pH = 7.4): 0.84686327
• Log P: 1.2107021
• 摩尔折射率: 94.8043 cm^3
• 极化性: 35.968 Å^3
• 极化表面积: 71.89 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: 2.38
• LOG S: -3.33
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5