N-butyl-4'-ethyl-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide

• ChemBase编号: 510699
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)NCCCC)CC2)CC
• Canonical SMILES: CCCCNC(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CC
• InChI: InChI=1S/C19H28N4O2/c1-3-5-12-20-18(25)22-13-10-19(11-14-22)17(24)23(4-2)16-9-7-6-8-15(16)21-19/h6-9,21H,3-5,10-14H2,1-2H3,(H,20,25)
• InChIKey: BRLJGGARVUBXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4'-ethyl-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide
• IUPAC传统名: N-butyl-4'-ethyl-3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide
• 别名: N-butyl-4'-ethyl-3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.407246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3018143
• LogD (pH = 7.4): 1.3018141
• Log P: 1.3018146
• 摩尔折射率: 99.6293 cm^3
• 极化性: 37.495815 Å^3
• 极化表面积: 64.68 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: 2
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8