8-[5-(trifluoromethyl)pyridin-2-yl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 744680
• 分子式: C14H17F3N2O
• 平均质量: 286.2927896
• 单一同位素质量: 286.12929783
• SMILES: C(c1cnc(N2CCC3(OCCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCC2(CC1)CCCO2)(F)F
• InChI: InChI=1S/C14H17F3N2O/c15-14(16,17)11-2-3-12(18-10-11)19-7-5-13(6-8-19)4-1-9-20-13/h2-3,10H,1,4-9H2
• InChIKey: ZCHCMBWDYHJTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(trifluoromethyl)pyridin-2-yl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[5-(trifluoromethyl)pyridin-2-yl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[5-(trifluoromethyl)-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4339092
• LogD (pH = 7.4): 2.6235745
• Log P: 2.6266756
• 摩尔折射率: 70.523 cm^3
• 极化性: 25.668495 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 3.11
• LOG S: -3.94
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2