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

• ChemBase编号: 313560
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1nc(ccc1)C)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccc(n1)C
• InChI: InChI=1S/C20H24N2O4/c1-13-6-4-7-14(21-13)10-22-11-16(17(12-22)20(23)24)15-8-5-9-18(25-2)19(15)26-3/h4-9,16-17H,10-12H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: AVDJHOSJOBMFOD-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2623627
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84827787
• LogD (pH = 7.4): -0.8961068
• Log P: -0.8482747
• 摩尔折射率: 97.633 cm^3
• 极化性: 38.184875 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.08
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6