8-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 326159
• 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)Cc1c(C(F)(F)F)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CCC1=O)CCCO2)C(F)(F)F
• InChI: InChI=1S/C17H19F4NO2/c18-13-2-3-14(17(19,20)21)12(10-13)11-22-8-7-16(5-1-9-24-16)6-4-15(22)23/h2-3,10H,1,4-9,11H2
• InChIKey: VRAKFRLVHQZMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[5-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: 30.089432 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: 2.73
• LOG S: -4.05
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3