1-[3-(dimethylamino)-2,2-dimethylpropyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 783373
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC(CN(C)C)(C)C)CC2
• Canonical SMILES: CN(CC(CN1CCC2(CC1)Nc1ccccc1NC2=O)(C)C)C
• InChI: InChI=1S/C19H30N4O/c1-18(2,13-22(3)4)14-23-11-9-19(10-12-23)17(24)20-15-7-5-6-8-16(15)21-19/h5-8,21H,9-14H2,1-4H3,(H,20,24)
• InChIKey: NDNSEFUVBINMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[3-(dimethylamino)-2,2-dimethylpropyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[3-(dimethylamino)-2,2-dimethylpropyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.974115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6553884
• LogD (pH = 7.4): -1.0672035
• Log P: 1.690296
• 摩尔折射率: 101.6904 cm^3
• 极化性: 38.20658 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 2.37
• LOG S: -3.63
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4