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

• ChemBase编号: 368068
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CC1OCCOC1
• Canonical SMILES: O=C1N(CC2COCCO2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C17H23N3O3/c21-16-17(5-7-18-8-6-17)19-14-3-1-2-4-15(14)20(16)11-13-12-22-9-10-23-13/h1-4,13,18-19H,5-12H2
• InChIKey: WRZIHJVBYQFMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-(1,4-dioxan-2-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-(1,4-dioxan-2-ylmethyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-(1,4-dioxan-2-ylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 13.398361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.287178
• LogD (pH = 7.4): -2.395515
• Log P: -0.08467415
• 摩尔折射率: 87.656 cm^3
• 极化性: 33.660378 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.1
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 2