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

• ChemBase编号: 750035
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1n(ccn1)C)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1nccn1C
• InChI: InChI=1S/C18H23N3O4/c1-20-8-7-19-16(20)11-21-9-13(14(10-21)18(22)23)12-5-4-6-15(24-2)17(12)25-3/h4-8,13-14H,9-11H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: UATSOGKRIJTZCU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0451694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.47195
• LogD (pH = 7.4): -1.609134
• Log P: -1.471585
• 摩尔折射率: 92.8991 cm^3
• 极化性: 35.9168 Å^3
• 极化表面积: 76.82 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: 1.31
• LOG S: -4.91
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6