3-(3-hydroxy-1,2-oxazol-5-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 524624
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: n1c(cc(o1)CCC(=O)N1CCC2(OCCC2)CC1)O
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CCc1onc(c1)O
• InChI: InChI=1S/C14H20N2O4/c17-12-10-11(20-15-12)2-3-13(18)16-7-5-14(6-8-16)4-1-9-19-14/h10H,1-9H2,(H,15,17)
• InChIKey: DIGWTHGXRCQUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 5-[3-(1-oxa-8-azaspiro[4.5]dec-8-yl)-3-oxopropyl]-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2809824
• LogD (pH = 7.4): -0.92953944
• Log P: 0.40625584
• 摩尔折射率: 73.2562 cm^3
• 极化性: 27.703957 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.71
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3