(3S,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 648351
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cnc(N(C)C)cc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H25N3O3/c1-22(2)19-9-8-14(10-21-19)11-23-12-16(17(13-23)20(24)25)15-6-4-5-7-18(15)26-3/h4-10,16-17H,11-13H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: YTHDDMBZHTYIGD-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0812159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2330127
• LogD (pH = 7.4): -0.2111297
• Log P: -0.20798506
• 摩尔折射率: 101.8426 cm^3
• 极化性: 38.717064 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.71
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6