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

• ChemBase编号: 344347
• 分子式: C18H19FN2O3S
• 平均质量: 362.4184632
• 单一同位素质量: 362.1100417
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H19FN2O3S/c1-10-16(25-11(2)20-10)7-17(22)21-8-14(15(9-21)18(23)24)12-4-3-5-13(19)6-12/h3-6,14-15H,7-9H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: UIDLCUALDWMPEN-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-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.538802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66984516
• LogD (pH = 7.4): -1.093534
• Log P: 1.525833
• 摩尔折射率: 91.4158 cm^3
• 极化性: 34.87007 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.83
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4