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

• ChemBase编号: 597869
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: N1(C(=O)c2c(ncs2)C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1scnc1C
• InChI: InChI=1S/C17H18N2O4S/c1-10-15(24-9-18-10)16(20)19-7-13(14(8-19)17(21)22)11-4-3-5-12(6-11)23-2/h3-6,9,13-14H,7-8H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: SMURQAXIHPRIMN-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1683307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.030232588
• LogD (pH = 7.4): -1.7359799
• Log P: 1.3193955
• 摩尔折射率: 89.1705 cm^3
• 极化性: 33.904537 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: 0.52
• LOG S: -2.17
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4