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

• ChemBase编号: 444552
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccnc1N
• InChI: InChI=1S/C19H23N3O4/c1-25-16-7-3-6-13(17(16)26-2)14-10-22(11-15(14)19(23)24)9-12-5-4-8-21-18(12)20/h3-8,14-15H,9-11H2,1-2H3,(H2,20,21)(H,23,24)/t14-,15+/m0/s1
• InChIKey: OMORTVZXKXHDOA-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0716827
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3605446
• LogD (pH = 7.4): -1.3129243
• Log P: -1.3045275
• 摩尔折射率: 98.5776 cm^3
• 极化性: 37.570843 Å^3
• 极化表面积: 97.91 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: 2
• Log P: 1.2
• LOG S: -4.9
• 极化表面积: 97.91 Å^2
• 可自由旋转的化学键: 6