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

• ChemBase编号: 849537
• 分子式: C17H17FN2O4
• 平均质量: 332.3262832
• 单一同位素质量: 332.11723525
• SMILES: N1(C(=O)Cc2onc(c2)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)Cc1onc(c1)C
• InChI: InChI=1S/C17H17FN2O4/c1-10-6-13(24-19-10)7-16(21)20-8-14(15(9-20)17(22)23)11-2-4-12(18)5-3-11/h2-6,14-15H,7-9H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: OEPBTVOBBNSMKN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[(3-methylisoxazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.23813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18955986
• LogD (pH = 7.4): -1.9140038
• Log P: 1.0932485
• 摩尔折射率: 83.3021 cm^3
• 极化性: 31.349293 Å^3
• 极化表面积: 83.64 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: 1.3
• LOG S: -2.73
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4