(3S,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 599087
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H20N2O3S/c1-10-6-4-5-7-13(10)14-8-20(9-15(14)18(22)23)17(21)16-11(2)19-12(3)24-16/h4-7,14-15H,8-9H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: MDODMUUVANQNDY-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5288625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0972139
• LogD (pH = 7.4): -0.67383206
• Log P: 2.113553
• 摩尔折射率: 92.1892 cm^3
• 极化性: 34.867527 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.19
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3