6-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carbonitrile

• ChemBase编号: 573241
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(c2ncc(C#N)cc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C16H21N5O/c1-20-8-9-21(14-3-2-13(10-17)11-19-14)12-16(20)5-4-15(22)18-7-6-16/h2-3,11H,4-9,12H2,1H3,(H,18,22)
• InChIKey: BBYGBQKUAGHGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carbonitrile
• 别名: 6-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.764179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.36842
• LogD (pH = 7.4): -0.60757697
• Log P: 0.45365182
• 摩尔折射率: 85.129 cm^3
• 极化性: 32.099945 Å^3
• 极化表面积: 72.26 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.2
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 1