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

• ChemBase编号: 648263
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C18H22N2O4S/c1-11-19-12(10-25-11)7-20-8-14(15(9-20)18(21)22)13-5-4-6-16(23-2)17(13)24-3/h4-6,10,14-15H,7-9H2,1-3H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: VELYDXFDNDQSKI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4599469
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9588424
• LogD (pH = 7.4): -1.048746
• Log P: -0.95955426
• 摩尔折射率: 94.8475 cm^3
• 极化性: 36.89461 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: 1.68
• LOG S: -5.35
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6