8-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 360826
• 分子式: C17H19F4NO2
• 平均质量: 345.3318728
• 单一同位素质量: 345.13519173
• SMILES: c1(C(F)(F)F)c(CN2C(=O)CCC3(OCCC3)CC2)cccc1F
• Canonical SMILES: O=C1CCC2(CCN1Cc1cccc(c1C(F)(F)F)F)CCCO2
• InChI: InChI=1S/C17H19F4NO2/c18-13-4-1-3-12(15(13)17(19,20)21)11-22-9-8-16(6-2-10-24-16)7-5-14(22)23/h1,3-4H,2,5-11H2
• InChIKey: WRSPVDJADXPJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[3-fluoro-2-(trifluoromethyl)benzyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7914076
• LogD (pH = 7.4): 2.7914078
• Log P: 2.7914078
• 摩尔折射率: 80.967 cm^3
• 极化性: 30.08903 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: 2.64
• LOG S: -3.97
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3