8-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-8-azaspiro[4.5]decane-7,9-dione

• ChemBase编号: 345138
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)Cc1nc(on1)C(C)C
• Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1Cc1noc(n1)C(C)C
• InChI: InChI=1S/C15H21N3O3/c1-10(2)14-16-11(17-21-14)9-18-12(19)7-15(8-13(18)20)5-3-4-6-15/h10H,3-9H2,1-2H3
• InChIKey: BDITYYNHRXHHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.122636
• LogD (pH = 7.4): 2.122636
• Log P: 2.122636
• 摩尔折射率: 76.5841 cm^3
• 极化性: 29.19262 Å^3
• 极化表面积: 76.3 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: 0
• Log P: 2.44
• LOG S: -3.41
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3