N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 390373
• 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)NCc1cc(C(F)(F)F)cc(c1)F)CC2
• Canonical SMILES: Fc1cc(CNC(=O)C2CC32CC3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F4NO/c15-10-4-8(3-9(5-10)14(16,17)18)7-19-12(20)11-6-13(11)1-2-13/h3-5,11H,1-2,6-7H2,(H,19,20)
• InChIKey: MUGMSQUIOIVUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}spiro[2.2]pentane-1-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]spiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9507
• 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: 23.906237 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