8-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 856253
• 分子式: C17H19F4NO2
• 平均质量: 345.3318728
• 单一同位素质量: 345.13519173
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CN2CCC3(CCC2=O)CCCO3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F4NO2/c18-14-9-12(8-13(10-14)17(19,20)21)11-22-6-5-16(3-1-7-24-16)4-2-15(22)23/h8-10H,1-7,11H2
• InChIKey: PRQLVLVHOBVMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[3-fluoro-5-(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: 30.089384 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: 2.46
• LOG S: -3.82
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3