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

• ChemBase编号: 832442
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)N(CC)CC)CC2)C
• Canonical SMILES: CCN(C(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)C)CC
• InChI: InChI=1S/C18H26N4O2/c1-4-21(5-2)17(24)22-12-10-18(11-13-22)16(23)20(3)15-9-7-6-8-14(15)19-18/h6-9,19H,4-5,10-13H2,1-3H3
• InChIKey: RWBMHNBPLMOBSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5583992
• LogD (pH = 7.4): 0.55839914
• Log P: 0.5583995
• 摩尔折射率: 95.401 cm^3
• 极化性: 35.657223 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.92
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7