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

• ChemBase编号: 623813
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C(CCO)C
• Canonical SMILES: OCCC(N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C16H23N3O2/c1-12(6-11-20)19-9-7-16(8-10-19)15(21)17-13-4-2-3-5-14(13)18-16/h2-5,12,18,20H,6-11H2,1H3,(H,17,21)
• InChIKey: OGZZBEKQQOHULD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973301
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.731413
• LogD (pH = 7.4): -1.1018494
• Log P: 0.42644936
• 摩尔折射率: 85.6231 cm^3
• 极化性: 31.769165 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.79
• LOG S: -1.99
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3