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

• ChemBase编号: 471401
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-18-12(10-23-11)7-19-8-14(15(9-19)17(20)21)13-5-3-4-6-16(13)22-2/h3-6,10,14-15H,7-9H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: KILPXRDXCWAKKW-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.571048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80925286
• LogD (pH = 7.4): -0.8610587
• Log P: -0.80802894
• 摩尔折射率: 88.3843 cm^3
• 极化性: 34.35374 Å^3
• 极化表面积: 62.66 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: 1.86
• LOG S: -5.28
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5