N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-4,4,4-trifluorobutanamide

• ChemBase编号: 849753
• 分子式: C15H23F3N2O2
• 平均质量: 320.3505296
• 单一同位素质量: 320.17116265
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(F)(F)F)C1CCCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1CCCCCC1)CCC(F)(F)F
• InChI: InChI=1S/C15H23F3N2O2/c16-15(17,18)8-7-13(21)19-11-9-14(22)20(10-11)12-5-3-1-2-4-6-12/h11-12H,1-10H2,(H,19,21)
• InChIKey: QZRDPBARTNVDCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.097084
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0161405
• LogD (pH = 7.4): 2.01614
• Log P: 2.0161407
• 摩尔折射率: 75.0898 cm^3
• 极化性: 28.696981 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.52
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4