(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 577427
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1ncc[nH]1
• InChI: InChI=1S/C17H21N3O4/c1-23-14-5-3-4-11(16(14)24-2)12-8-20(9-13(12)17(21)22)10-15-18-6-7-19-15/h3-7,12-13H,8-10H2,1-2H3,(H,18,19)(H,21,22)/t12-,13+/m0/s1
• InChIKey: DFWKHVKMRBYOQB-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.009679
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5461689
• LogD (pH = 7.4): -1.7475466
• Log P: -1.5471467
• 摩尔折射率: 88.0024 cm^3
• 极化性: 34.160862 Å^3

Provided by Chembridge

• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 1.07
• LOG S: -4.6