(3S,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 401768
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1sc(nc1CC)C)C(=O)O
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C19H24N2O2S/c1-4-17-18(24-13(3)20-17)11-21-9-15(16(10-21)19(22)23)14-8-6-5-7-12(14)2/h5-8,15-16H,4,9-11H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: KAWABWFBIBYSCV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.00794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71613353
• LogD (pH = 7.4): 0.7265302
• Log P: 0.72685975
• 摩尔折射率: 96.487 cm^3
• 极化性: 37.177753 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.68
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5