4-methyl-5-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 432221
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C17H20N4O3/c1-11-12(8-18)15(23)19-9-13(11)16(24)21-5-3-17(4-6-21)7-14(22)20(2)10-17/h9H,3-7,10H2,1-2H3,(H,19,23)
• InChIKey: VGVGCIZNWAVAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 4-methyl-5-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 4-methyl-5-[(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.0053906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4242965
• LogD (pH = 7.4): -1.8459738
• Log P: -1.4124801
• 摩尔折射率: 87.5568 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: -1.22
• LOG S: -2.13
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 1