2-{[2-(trifluoromethyl)phenyl]methyl}-9-oxa-2-azaspiro[5.5]undecane

• ChemBase编号: 424806
• 分子式: C17H22F3NO
• 平均质量: 313.3578896
• 单一同位素质量: 313.16534899
• SMILES: C(c1c(CN2CC3(CCC2)CCOCC3)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CN1CCCC2(C1)CCOCC2)(F)F
• InChI: InChI=1S/C17H22F3NO/c18-17(19,20)15-5-2-1-4-14(15)12-21-9-3-6-16(13-21)7-10-22-11-8-16/h1-2,4-5H,3,6-13H2
• InChIKey: UHWJBTCGLLPWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(trifluoromethyl)phenyl]methyl}-9-oxa-2-azaspiro[5.5]undecane
• IUPAC传统名: 2-{[2-(trifluoromethyl)phenyl]methyl}-9-oxa-2-azaspiro[5.5]undecane
• 别名: 2-[2-(trifluoromethyl)benzyl]-9-oxa-2-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6827231
• LogD (pH = 7.4): 2.432866
• Log P: 3.5633144
• 摩尔折射率: 81.1354 cm^3
• 极化性: 30.494099 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.25
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3