6-methyl-5-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 472998
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H20N4O3/c1-11-13(8-12(9-18)14(22)19-11)15(23)21-7-5-17(10-21)4-3-6-20(2)16(17)24/h8H,3-7,10H2,1-2H3,(H,19,22)
• InChIKey: CBCLYNCDROLTJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-5-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-5-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8752103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95768625
• LogD (pH = 7.4): -1.4396815
• Log P: -0.94183433
• 摩尔折射率: 89.1457 cm^3
• 极化性: 32.906013 Å^3
• 极化表面积: 93.51 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: -1.13
• LOG S: -2.21
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 1