1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 71744
• 分子式: C12H11F2NO3
• 平均质量: 255.2174464
• 单一同位素质量: 255.07069966
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(cc(c1)F)F
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C12H11F2NO3/c13-9-1-7(2-10(14)4-9)5-15-6-8(12(17)18)3-11(15)16/h1-2,4,8H,3,5-6H2,(H,17,18)
• InChIKey: AQJCRGUHSRBSGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(3,5-Difluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid

登记号

• PubChem SID: 162103735
• PubChem CID: 45032320

理论计算性质

• Acid pKa: 3.7139704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75271535
• LogD (pH = 7.4): -2.267196
• Log P: 1.0325958
• 摩尔折射率: 58.2859 cm^3
• 极化性: 21.949495 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

安全信息

• 保存注意事项: IRRITANT