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

• ChemBase编号: 748186
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C1COCCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CCCOC1
• InChI: InChI=1S/C17H23N3O2/c21-16-17(19-15-6-2-1-5-14(15)18-16)7-9-20(10-8-17)13-4-3-11-22-12-13/h1-2,5-6,13,19H,3-4,7-12H2,(H,18,21)
• InChIKey: SOWOYDYZVZTQHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8894138
• LogD (pH = 7.4): -0.15644385
• Log P: 1.0586057
• 摩尔折射率: 88.3013 cm^3
• 极化性: 32.955284 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.65
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1