8-(5-propyl-1,2,4-oxadiazol-3-yl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 817634
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(nc(on1)CCC)N1CCC2(OCCC2)CC1
• Canonical SMILES: CCCc1onc(n1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C13H21N3O2/c1-2-4-11-14-12(15-18-11)16-8-6-13(7-9-16)5-3-10-17-13/h2-10H2,1H3
• InChIKey: LIVDUESHRHQKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-propyl-1,2,4-oxadiazol-3-yl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(5-propyl-1,2,4-oxadiazol-3-yl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-(5-propyl-1,2,4-oxadiazol-3-yl)-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9970217
• LogD (pH = 7.4): 1.997023
• Log P: 1.997023
• 摩尔折射率: 70.6234 cm^3
• 极化性: 26.019358 Å^3
• 极化表面积: 51.39 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.89
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3