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

• ChemBase编号: 561579
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CC(=O)NC(c1ccc(cc1)C)C
• Canonical SMILES: O=C(CN1c2ccccc2NC2(C1=O)CCNCC2)NC(c1ccc(cc1)C)C
• InChI: InChI=1S/C23H28N4O2/c1-16-7-9-18(10-8-16)17(2)25-21(28)15-27-20-6-4-3-5-19(20)26-23(22(27)29)11-13-24-14-12-23/h3-10,17,24,26H,11-15H2,1-2H3,(H,25,28)
• InChIKey: PWJMKBQZHGJBOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.323815
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5322827
• LogD (pH = 7.4): -0.6406179
• Log P: 1.6702211
• 摩尔折射率: 114.7439 cm^3
• 极化性: 43.712353 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: 2.65
• LOG S: -4.33
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4