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

• ChemBase编号: 541404
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C(CCOC)C
• Canonical SMILES: COCCC(N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C17H25N3O2/c1-13(7-12-22-2)20-10-8-17(9-11-20)16(21)18-14-5-3-4-6-15(14)19-17/h3-6,13,19H,7-12H2,1-2H3,(H,18,21)
• InChIKey: ACOOYEPCLITZAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.973833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.237853
• LogD (pH = 7.4): -0.77756435
• Log P: 1.0695759
• 摩尔折射率: 90.3743 cm^3
• 极化性: 33.68218 Å^3
• 极化表面积: 53.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.02
• 极化表面积: 53.6 Å^2