2-[(2,6-difluoro-3-methylphenyl)methyl]-9-oxa-2-azaspiro[5.5]undecane

• ChemBase编号: 514122
• 分子式: C17H23F2NO
• 平均质量: 295.3674264
• 单一同位素质量: 295.1747708
• SMILES: c1(c(c(ccc1F)C)F)CN1CC2(CCC1)CCOCC2
• Canonical SMILES: Fc1ccc(c(c1CN1CCCC2(C1)CCOCC2)F)C
• InChI: InChI=1S/C17H23F2NO/c1-13-3-4-15(18)14(16(13)19)11-20-8-2-5-17(12-20)6-9-21-10-7-17/h3-4H,2,5-12H2,1H3
• InChIKey: DDNHHSCQGJLKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-difluoro-3-methylphenyl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• IUPAC传统名: 2-[(2,6-difluoro-3-methylphenyl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• 别名: 2-(2,6-difluoro-3-methylbenzyl)-9-oxa-2-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0950621
• LogD (pH = 7.4): 2.8483207
• Log P: 3.4842913
• 摩尔折射率: 80.6357 cm^3
• 极化性: 30.597054 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.15
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2