(3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 757041
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2sc(nc2C)C)C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H22N2O4S/c1-11-17(26-12(2)20-11)8-18(22)21-9-14(15(10-21)19(23)24)13-6-4-5-7-16(13)25-3/h4-7,14-15H,8-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: XJPHWTVXJCAPPA-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.468815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2969948
• LogD (pH = 7.4): -1.456519
• Log P: 1.2018249
• 摩尔折射率: 97.6626 cm^3
• 极化性: 37.67488 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: 2.19
• LOG S: -3.8
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5