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

• ChemBase编号: 730345
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: N1(C(=O)Cc2nc(sc2)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)Cc1csc(n1)C
• InChI: InChI=1S/C18H20N2O4S/c1-11-19-13(10-25-11)7-17(21)20-8-15(16(9-20)18(22)23)12-4-3-5-14(6-12)24-2/h3-6,10,15-16H,7-9H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: BEJQCSIAJOYDCK-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.326092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.281455
• LogD (pH = 7.4): -1.4451576
• Log P: 1.2896177
• 摩尔折射率: 92.915 cm^3
• 极化性: 35.923172 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: 1.73
• LOG S: -3.31
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5