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

• ChemBase编号: 788162
• 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)C1CCOCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C17H23N3O2/c21-16-17(19-15-4-2-1-3-14(15)18-16)7-9-20(10-8-17)13-5-11-22-12-6-13/h1-4,13,19H,5-12H2,(H,18,21)
• InChIKey: KAIAZBVPOUBGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(oxan-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(tetrahydro-2H-pyran-4-yl)-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): -2.7324073
• LogD (pH = 7.4): -1.3201004
• Log P: 0.6012027
• 摩尔折射率: 88.5221 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: 3.16
• LOG S: -4.1
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1