N,N-dimethyl-3-({3-oxo-2-azaspiro[4.4]nonan-2-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 760103
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(nc(no1)CN1C(=O)CC2(C1)CCCC2)C(=O)N(C)C
• Canonical SMILES: O=C1CC2(CN1Cc1noc(n1)C(=O)N(C)C)CCCC2
• InChI: InChI=1S/C14H20N4O3/c1-17(2)13(20)12-15-10(16-21-12)8-18-9-14(7-11(18)19)5-3-4-6-14/h3-9H2,1-2H3
• InChIKey: RJEWPQJYGAPAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({3-oxo-2-azaspiro[4.4]nonan-2-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N,N-dimethyl-3-({3-oxo-2-azaspiro[4.4]nonan-2-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: N,N-dimethyl-3-[(3-oxo-2-azaspiro[4.4]non-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5184598
• LogD (pH = 7.4): 0.51846
• Log P: 0.51846
• 摩尔折射率: 76.5125 cm^3
• 极化性: 28.408846 Å^3
• 极化表面积: 79.54 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: 0.21
• LOG S: -2.82
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3