N-[2-(trifluoromethyl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 447298
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c18-17(19,20)13-4-1-2-5-14(13)21-15(23)22-9-3-6-16(12-22)7-10-24-11-8-16/h1-2,4-5H,3,6-12H2,(H,21,23)
• InChIKey: SFVPWZIWVSMYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(trifluoromethyl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-[2-(trifluoromethyl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-[2-(trifluoromethyl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.151664
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9734347
• LogD (pH = 7.4): 2.9734275
• Log P: 2.9734347
• 摩尔折射率: 85.9258 cm^3
• 极化性: 31.433882 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2