3-({7,9-dioxo-8-azaspiro[4.5]decan-8-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 502932
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)Cc1nc(on1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1C(=O)CC2(CC1=O)CCCC2
• InChI: InChI=1S/C14H18N4O4/c1-15-12(21)13-16-9(17-22-13)8-18-10(19)6-14(7-11(18)20)4-2-3-5-14/h2-8H2,1H3,(H,15,21)
• InChIKey: AUMSSANNXBMYFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7,9-dioxo-8-azaspiro[4.5]decan-8-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({7,9-dioxo-8-azaspiro[4.5]decan-8-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-[(7,9-dioxo-8-azaspiro[4.5]dec-8-yl)methyl]-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.610288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13664904
• LogD (pH = 7.4): 0.1366249
• Log P: 0.13664936
• 摩尔折射率: 76.3943 cm^3
• 极化性: 28.556334 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.28
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3