5-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 445503
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: c1(nc(on1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC)C(=O)NC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1onc(n1)C(=O)NC
• InChI: InChI=1S/C17H28N6O3/c1-4-23-8-7-17(6-5-14(23)24)12-22(10-9-21(17)3)11-13-19-15(20-26-13)16(25)18-2/h4-12H2,1-3H3,(H,18,25)
• InChIKey: AVXICIGRKLHPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4859202
• LogD (pH = 7.4): -1.6942458
• Log P: -0.7853091
• 摩尔折射率: 98.5893 cm^3
• 极化性: 36.94853 Å^3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.95
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 4