8-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 540281
• 分子式: C17H19F4NO3
• 平均质量: 361.3312728
• 单一同位素质量: 361.13010635
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C17H19F4NO3/c1-24-16-14(20)12(18)10(13(19)15(16)21)9-22-7-6-17(4-2-8-25-17)5-3-11(22)23/h2-9H2,1H3
• InChIKey: SCUKTQRXJSKAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(2,3,5,6-tetrafluoro-4-methoxybenzyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1839938
• LogD (pH = 7.4): 2.1839938
• Log P: 2.1839938
• 摩尔折射率: 82.1057 cm^3
• 极化性: 30.762705 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.67
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3