N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 853586
• 分子式: C14H13F4NO
• 平均质量: 287.2527328
• 单一同位素质量: 287.09332692
• SMILES: C12(C(C1)C(=O)NCc1c(cc(C(F)(F)F)cc1)F)CC2
• Canonical SMILES: O=C(C1CC21CC2)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C14H13F4NO/c15-11-5-9(14(16,17)18)2-1-8(11)7-19-12(20)10-6-13(10)3-4-13/h1-2,5,10H,3-4,6-7H2,(H,19,20)
• InChIKey: MVUJUOKWCHLVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}spiro[2.2]pentane-1-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]spiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.946947
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8415477
• LogD (pH = 7.4): 2.8415468
• Log P: 2.8415477
• 摩尔折射率: 64.786 cm^3
• 极化性: 23.906118 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.97
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4