5-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 569969
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)C3CC3)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H24N4O3/c1-13-16(9-14(10-21)18(26)22-13)19(27)23-8-2-6-20(11-23)7-5-17(25)24(12-20)15-3-4-15/h9,15H,2-8,11-12H2,1H3,(H,22,26)
• InChIKey: DGIJUPYIOQQUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 6.8752174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40358382
• LogD (pH = 7.4): -0.88557374
• Log P: -0.38772804
• 摩尔折射率: 100.7521 cm^3
• 极化性: 37.685566 Å^3
• 极化表面积: 93.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -3.03
• 极化表面积: 97.27 Å^2