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

• ChemBase编号: 621764
• 分子式: C17H22F3NO
• 平均质量: 313.3578896
• 单一同位素质量: 313.16534899
• SMILES: C(c1cc(CN2CCC3(CC2)CCOCC3)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCC2(CC1)CCOCC2)(F)F
• InChI: InChI=1S/C17H22F3NO/c18-17(19,20)15-3-1-2-14(12-15)13-21-8-4-16(5-9-21)6-10-22-11-7-16/h1-3,12H,4-11,13H2
• InChIKey: JKZGXRCFWHBYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[3-(trifluoromethyl)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-{[3-(trifluoromethyl)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[3-(trifluoromethyl)benzyl]-3-oxa-9-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): 0.56940603
• LogD (pH = 7.4): 2.327668
• Log P: 3.407407
• 摩尔折射率: 81.2894 cm^3
• 极化性: 30.49409 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: 2.91
• LOG S: -2.96
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3