3-(4-hydroxyphenyl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 709262
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CCC2(OCCC2)CC1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H23NO3/c19-15-5-2-14(3-6-15)4-7-16(20)18-11-9-17(10-12-18)8-1-13-21-17/h2-3,5-6,19H,1,4,7-13H2
• InChIKey: CYRDKSYVQMICEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 4-[3-(1-oxa-8-azaspiro[4.5]dec-8-yl)-3-oxopropyl]phenol

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6831164
• LogD (pH = 7.4): 1.6797842
• Log P: 1.6831592
• 摩尔折射率: 81.4692 cm^3
• 极化性: 31.632421 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.83
• LOG S: -2.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3