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

• ChemBase编号: 725978
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: c1(nc(on1)CN1CC2(N(CC1)C)CCC(=O)NCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C15H24N6O3/c1-16-14(23)13-18-12(24-19-13)9-21-8-7-20(2)15(10-21)4-3-11(22)17-6-5-15/h3-10H2,1-2H3,(H,16,23)(H,17,22)
• InChIKey: YXFRRSZYGHXQEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.610271
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2684145
• LogD (pH = 7.4): -2.4874718
• Log P: -1.37068
• 摩尔折射率: 88.944 cm^3
• 极化性: 33.291824 Å^3
• 极化表面积: 103.6 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: -1.84
• LOG S: -1.39
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 3