(3S,4R)-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 339298
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)c(nc(s1)CC)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1sc(nc1C)CC
• InChI: InChI=1S/C19H22N2O4S/c1-4-16-20-11(2)17(26-16)18(22)21-9-14(15(10-21)19(23)24)12-6-5-7-13(8-12)25-3/h5-8,14-15H,4,9-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: ICLCUPKWBUQDMC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2437453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86250746
• LogD (pH = 7.4): -0.8624192
• Log P: 2.142996
• 摩尔折射率: 98.2381 cm^3
• 极化性: 37.485233 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.4
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5