1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 683427
• 分子式: C17H20F3NO2
• 平均质量: 327.3414096
• 单一同位素质量: 327.14461355
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H20F3NO2/c18-17(19,20)14-5-2-1-4-13(14)10-15(22)21-8-3-6-16(11-21)7-9-23-12-16/h1-2,4-5H,3,6-12H2
• InChIKey: RPIOFOURZOHXBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: 7-{[2-(trifluoromethyl)phenyl]acetyl}-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6114142
• LogD (pH = 7.4): 2.6114144
• Log P: 2.6114144
• 摩尔折射率: 80.7609 cm^3
• 极化性: 30.276047 Å^3
• 极化表面积: 29.54 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: 2.5
• LOG S: -4.61
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3