4,4,4-trifluoro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}butanamide

• ChemBase编号: 607792
• 分子式: C15H16F4N2O2
• 平均质量: 332.2933528
• 单一同位素质量: 332.11479064
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(F)(F)F)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc(c1)F)CCC(F)(F)F
• InChI: InChI=1S/C15H16F4N2O2/c16-11-3-1-2-10(6-11)8-21-9-12(7-14(21)23)20-13(22)4-5-15(17,18)19/h1-3,6,12H,4-5,7-9H2,(H,20,22)
• InChIKey: DKOXQTIULZKRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}butanamide
• 别名: 4,4,4-trifluoro-N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.244921
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6394764
• LogD (pH = 7.4): 1.639471
• Log P: 1.6394765
• 摩尔折射率: 74.3036 cm^3
• 极化性: 27.770987 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5