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

• ChemBase编号: 545457
• 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)CCN(C(=O)CC2)C)C(=O)N
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C15H24N6O3/c1-19-6-5-15(4-3-12(19)22)10-21(8-7-20(15)2)9-11-17-14(13(16)23)18-24-11/h3-10H2,1-2H3,(H2,16,23)
• InChIKey: SBKSDWTUNNJOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(1,9-dimethyl-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: 12.183459
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1289034
• LogD (pH = 7.4): -2.3376906
• Log P: -1.37068
• 摩尔折射率: 88.944 cm^3
• 极化性: 33.29186 Å^3
• 极化表面积: 108.8 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: 1
• Log P: -1.12
• LOG S: -2.01
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 3