6-methyl-5-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 844857
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H26N4O3/c1-14(2)4-7-25-13-21(11-18(25)26)5-8-24(9-6-21)20(28)17-10-16(12-22)19(27)23-15(17)3/h4,10H,5-9,11,13H2,1-3H3,(H,23,27)
• InChIKey: SJDCBABOFXZOGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-5-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-5-{[2-(3-methyl-2-buten-1-yl)-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: 6.875221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10837435
• LogD (pH = 7.4): -0.5903647
• Log P: -0.09252261
• 摩尔折射率: 108.2121 cm^3
• 极化性: 39.99228 Å^3
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.83
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3