N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4,4,4-trifluorobutanamide

• ChemBase编号: 716815
• 分子式: C13H21F3N2O2
• 平均质量: 294.3132496
• 单一同位素质量: 294.15551258
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(F)(F)F)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CCC(F)(F)F
• InChI: InChI=1S/C13H21F3N2O2/c1-12(2,3)8-18-7-9(6-11(18)20)17-10(19)4-5-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19)
• InChIKey: KIPGTCREPCQCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 13.041003
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3946054
• LogD (pH = 7.4): 1.3946047
• Log P: 1.3946055
• 摩尔折射率: 67.6169 cm^3
• 极化性: 25.777925 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: 2.09
• LOG S: -2.31
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5