2-(2,4-difluorophenoxy)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 756713
• 分子式: C17H21F2NO3
• 平均质量: 325.3503464
• 单一同位素质量: 325.14894998
• SMILES: C(=O)(N1CCC2(OCCC2)CC1)C(Oc1c(cc(cc1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)F)OC(C(=O)N1CCC2(CC1)CCCO2)C
• InChI: InChI=1S/C17H21F2NO3/c1-12(23-15-4-3-13(18)11-14(15)19)16(21)20-8-6-17(7-9-20)5-2-10-22-17/h3-4,11-12H,2,5-10H2,1H3
• InChIKey: PURHBPQLGYRWFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 8-[2-(2,4-difluorophenoxy)propanoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 17.285694
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0788877
• LogD (pH = 7.4): 2.0788877
• Log P: 2.0788877
• 摩尔折射率: 81.0542 cm^3
• 极化性: 31.146893 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: 2.2
• LOG S: -3.45
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3