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

• ChemBase编号: 761596
• 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)CCC(=O)NC(c1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C23H28N4O2/c1-17(18-7-3-2-4-8-18)25-21(28)11-16-27-20-10-6-5-9-19(20)26-23(22(27)29)12-14-24-15-13-23/h2-10,17,24,26H,11-16H2,1H3,(H,25,28)
• InChIKey: UTOIUIKZFYPSDT-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]-4'-yl}-N-(1-phenylethyl)propanamide
• IUPAC传统名: 3-{3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl}-N-(1-phenylethyl)propanamide
• 别名: 3-(3'-oxo-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl)-N-(1-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.407367
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8086916
• LogD (pH = 7.4): -0.91702867
• Log P: 1.3938124
• 摩尔折射率: 114.4021 cm^3
• 极化性: 43.79052 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.91
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5