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

• ChemBase编号: 581355
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C1CN(CC1)CC)CC2
• Canonical SMILES: CCN1CCC(C1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H26N4O2/c1-2-22-10-7-14(13-22)17(24)23-11-8-19(9-12-23)18(25)20-15-5-3-4-6-16(15)21-19/h3-6,14,21H,2,7-13H2,1H3,(H,20,25)
• InChIKey: DUIABPSEDBGTNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9380453
• LogD (pH = 7.4): -1.5834236
• Log P: 0.42168352
• 摩尔折射率: 100.0377 cm^3
• 极化性: 37.158184 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.94
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2