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

• ChemBase编号: 571942
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CCC(=O)NC(C)C)CC2
• Canonical SMILES: CC(NC(=O)CCN1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)19-16(23)7-10-22-11-8-18(9-12-22)17(24)20-14-5-3-4-6-15(14)21-18/h3-6,13,21H,7-12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: PACLHIJDIZWFKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972807
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5075865
• LogD (pH = 7.4): -0.8145031
• Log P: 0.54512906
• 摩尔折射率: 96.7169 cm^3
• 极化性: 36.04391 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: 1.23
• LOG S: -2.66
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4