6-methyl-2-oxo-5-({3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 595205
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H19N5O3/c1-12-14(10-13(11-21)17(26)22-12)18(27)25-8-6-20(7-9-25)19(28)23-15-4-2-3-5-16(15)24-20/h2-5,10,24H,6-9H2,1H3,(H,22,26)(H,23,28)
• InChIKey: QSHNBYMZTGIBSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-5-({3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-oxo-5-({3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-2-oxo-5-[(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)carbonyl]-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8752193
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.45977
• LogD (pH = 7.4): -0.94173986
• Log P: -0.44389623
• 摩尔折射率: 106.5913 cm^3
• 极化性: 38.08749 Å^3
• 极化表面积: 114.33 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: 3
• Log P: -0.21
• LOG S: -3.35
• 极化表面积: 118.09 Å^2
• 可自由旋转的化学键: 1