2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 248592
• 分子式: C14H15ClFNO4
• 平均质量: 315.7246032
• 单一同位素质量: 315.06736387
• SMILES: C1(C(N(C(=O)C1)CCOC)c1cc(c(cc1)Cl)F)C(=O)O
• Canonical SMILES: COCCN1C(=O)CC(C1c1ccc(c(c1)F)Cl)C(=O)O
• InChI: InChI=1S/C14H15ClFNO4/c1-21-5-4-17-12(18)7-9(14(19)20)13(17)8-2-3-10(15)11(16)6-8/h2-3,6,9,13H,4-5,7H2,1H3,(H,19,20)
• InChIKey: GAWYAVVKHFOUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid

登记号

• PubChem SID: 164304502
• PubChem CID: 53608313

理论计算性质

• Acid pKa: 3.8918562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10681685
• LogD (pH = 7.4): -1.7110502
• Log P: 1.5067301
• 摩尔折射率: 73.588 cm^3
• 极化性: 28.50888 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.642

产品相关信息

• 纯度: 95%