N-(3-methyl-1-oxo-1-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}butan-2-yl)acetamide

• ChemBase编号: 790256
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(NC(=O)C)C(C)C)CC2
• Canonical SMILES: CC(=O)NC(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-12(2)16(20-13(3)24)17(25)23-10-8-19(9-11-23)18(26)21-14-6-4-5-7-15(14)22-19/h4-7,12,16,22H,8-11H2,1-3H3,(H,20,24)(H,21,26)
• InChIKey: MITSJNQCTXDPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-oxo-1-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}butan-2-yl)acetamide
• IUPAC传统名: N-(3-methyl-1-oxo-1-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}butan-2-yl)acetamide
• 别名: N-{2-methyl-1-[(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)carbonyl]propyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.479126
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.21786152
• LogD (pH = 7.4): 0.21788357
• Log P: 0.21788718
• 摩尔折射率: 100.6108 cm^3
• 极化性: 37.59196 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 1.2
• LOG S: -2.84
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3