4,6-dimethyl-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 757190
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C20H21N5O/c1-13-11-14(2)22-18(15(13)12-21)25-9-7-20(8-10-25)19(26)23-16-5-3-4-6-17(16)24-20/h3-6,11,24H,7-10H2,1-2H3,(H,23,26)
• InChIKey: LQULIFNNGLNKHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3628302
• LogD (pH = 7.4): 2.4081974
• Log P: 2.4088097
• 摩尔折射率: 104.056 cm^3
• 极化性: 37.45561 Å^3
• 极化表面积: 81.05 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.21
• 极化表面积: 81.05 Å^2
• 可自由旋转的化学键: 1