9-{[4-(trifluoromethoxy)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 585900
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: C(Oc1ccc(CN2CCC3(CC2)CCOCC3)cc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCC2(CC1)CCOCC2)(F)F
• InChI: InChI=1S/C17H22F3NO2/c18-17(19,20)23-15-3-1-14(2-4-15)13-21-9-5-16(6-10-21)7-11-22-12-8-16/h1-4H,5-13H2
• InChIKey: DABQLGQCONRDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-(trifluoromethoxy)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-{[4-(trifluoromethoxy)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[4-(trifluoromethoxy)benzyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95318973
• LogD (pH = 7.4): 2.6657894
• Log P: 3.9606702
• 摩尔折射率: 78.386 cm^3
• 极化性: 31.242878 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.4
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4