N-tert-butyl-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}butanamide

• ChemBase编号: 600392
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(C(=O)NC(C)(C)C)CC)CC2
• Canonical SMILES: CCC(C(=O)NC(C)(C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H30N4O2/c1-5-16(17(25)23-19(2,3)4)24-12-10-20(11-13-24)18(26)21-14-8-6-7-9-15(14)22-20/h6-9,16,22H,5,10-13H2,1-4H3,(H,21,26)(H,23,25)
• InChIKey: IZNFHBKVSYDINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}butanamide
• IUPAC传统名: N-tert-butyl-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}butanamide
• 别名: N-(tert-butyl)-2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.971777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6676748
• LogD (pH = 7.4): 1.0781908
• Log P: 1.6799797
• 摩尔折射率: 105.6736 cm^3
• 极化性: 39.724335 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.8
• LOG S: -4.21
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4