6-methyl-5-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 524797
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H23N5O3/c1-12-14(9-13(10-19)16(25)21-12)17(26)23-8-7-22(2)18(11-23)4-3-15(24)20-6-5-18/h9H,3-8,11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: UWSXKDLQTHPQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-5-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-5-[(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)carbonyl]-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.843678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.050099
• LogD (pH = 7.4): -2.800205
• Log P: -2.9277134
• 摩尔折射率: 97.297 cm^3
• 极化性: 36.266632 Å^3
• 极化表面积: 105.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.0
• LOG S: -1.67
• 极化表面积: 109.3 Å^2
• 可自由旋转的化学键: 1