N,N-dimethyl-6-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyrazine-2-carboxamide

• ChemBase编号: 487753
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nc(N2CC3(N(CC2)C)CCC(=O)NCC3)cnc1)C(=O)N(C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C17H26N6O2/c1-21(2)16(25)13-10-18-11-14(20-13)23-9-8-22(3)17(12-23)5-4-15(24)19-7-6-17/h10-11H,4-9,12H2,1-3H3,(H,19,24)
• InChIKey: WCSRHSPXPSIEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.920273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5944295
• LogD (pH = 7.4): -1.8204451
• Log P: -0.93627405
• 摩尔折射率: 95.7503 cm^3
• 极化性: 35.933716 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.96
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2