(3S,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 773120
• 分子式: C17H17FN2O4
• 平均质量: 332.3262832
• 单一同位素质量: 332.11723525
• SMILES: N1(C(=O)c2c(onc2C)C)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H17FN2O4/c1-9-15(10(2)24-19-9)16(21)20-7-13(14(8-20)17(22)23)11-3-5-12(18)6-4-11/h3-6,13-14H,7-8H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: AMFOAZBJEOVBKV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.30479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17235349
• LogD (pH = 7.4): -1.5670251
• Log P: 1.3926433
• 摩尔折射率: 84.5229 cm^3
• 极化性: 31.082481 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.27
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 3