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

• ChemBase编号: 599967
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)c(nc(s1)C)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H20N2O4S/c1-10-16(25-11(2)19-10)17(21)20-8-13(14(9-20)18(22)23)12-6-4-5-7-15(12)24-3/h4-7,13-14H,8-9H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: GOJBPVVOEKYSMZ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.316549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22989066
• LogD (pH = 7.4): -1.5110062
• Log P: 1.4424603
• 摩尔折射率: 93.6112 cm^3
• 极化性: 35.6554 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.84
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4