8-{[4-(difluoromethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 666579
• 分子式: C16H21F2NO3
• 平均质量: 313.3396464
• 单一同位素质量: 313.14894998
• SMILES: C12(OCC(C1)O)CCN(Cc1ccc(OC(F)F)cc1)CC2
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCC2(CC1)OCC(C2)O)F
• InChI: InChI=1S/C16H21F2NO3/c17-15(18)22-14-3-1-12(2-4-14)10-19-7-5-16(6-8-19)9-13(20)11-21-16/h1-4,13,15,20H,5-11H2
• InChIKey: BYZBJXBCOQMTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(difluoromethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-{[4-(difluoromethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[4-(difluoromethoxy)benzyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.084123
• LogD (pH = 7.4): 0.65900064
• Log P: 1.8267843
• 摩尔折射率: 78.2968 cm^3
• 极化性: 30.287079 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.04
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4