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

• ChemBase编号: 863763
• 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(CC(=O)NC(CC)C)CC2
• Canonical SMILES: CCC(NC(=O)CN1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C18H26N4O2/c1-3-13(2)19-16(23)12-22-10-8-18(9-11-22)17(24)20-14-6-4-5-7-15(14)21-18/h4-7,13,21H,3,8-12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: WMWMXLBZQHWYHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972018
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.86732644
• LogD (pH = 7.4): 0.6198023
• Log P: 0.83063877
• 摩尔折射率: 96.5415 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: 2.1
• LOG S: -3.4
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4