5-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 616345
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: c1(nc(on1)CN1CCC2(CC1)OCCCC2O)C(=O)N
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C13H20N4O4/c14-11(19)12-15-10(21-16-12)8-17-5-3-13(4-6-17)9(18)2-1-7-20-13/h9,18H,1-8H2,(H2,14,19)
• InChIKey: YNZSSCVQTULTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.176618
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9381766
• LogD (pH = 7.4): -1.1946458
• Log P: -1.1687137
• 摩尔折射率: 75.1517 cm^3
• 极化性: 28.2365 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.04
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3