7-{[2-(trifluoromethoxy)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 403271
• 分子式: C16H18F3NO3
• 平均质量: 329.3142296
• 单一同位素质量: 329.1238781
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1OC(F)(F)F)COCC2
• InChI: InChI=1S/C16H18F3NO3/c17-16(18,19)23-13-4-2-1-3-12(13)9-20-10-15(6-5-14(20)21)7-8-22-11-15/h1-4H,5-11H2
• InChIKey: QSKDTJWOXRGJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(trifluoromethoxy)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[2-(trifluoromethoxy)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(trifluoromethoxy)benzyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8760161
• LogD (pH = 7.4): 2.8760164
• Log P: 2.8760164
• 摩尔折射率: 73.1025 cm^3
• 极化性: 29.226625 Å^3
• 极化表面积: 38.77 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: 2.42
• LOG S: -4.28
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4