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

• ChemBase编号: 827433
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: c1(nc(on1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C18H28N6O3/c1-22-8-9-23(11-14-20-17(16(19)26)21-27-14)12-18(22)5-4-15(25)24(7-6-18)10-13-2-3-13/h13H,2-12H2,1H3,(H2,19,26)
• InChIKey: YGMZDQJTKDUOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[9-(cyclopropylmethyl)-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: 12.183451
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3179562
• LogD (pH = 7.4): -1.5262818
• Log P: -0.6172206
• 摩尔折射率: 100.886 cm^3
• 极化性: 38.064808 Å^3
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.07
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5