1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 275617
• 分子式: C13H12F3NO3
• 平均质量: 287.2344896
• 单一同位素质量: 287.07692791
• SMILES: C1(C(N(C(=O)C1)C)c1ccc(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C13H12F3NO3/c1-17-10(18)6-9(12(19)20)11(17)7-2-4-8(5-3-7)13(14,15)16/h2-5,9,11H,6H2,1H3,(H,19,20)
• InChIKey: SBYMLSAEAHYTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• 别名: 1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

登记号

• MDL号: MFCD07379683
• PubChem SID: 164331527
• PubChem CID: 54593778

理论计算性质

• Acid pKa: 4.090174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26168346
• LogD (pH = 7.4): -1.4202827
• Log P: 1.6848074
• 摩尔折射率: 63.497 cm^3
• 极化性: 23.684114 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 145 - 147°C
• 疏水性(logP): 2.335

产品相关信息

• 纯度: 95%