1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 786933
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H21N3O4/c25-19(14-5-6-17-18(13-14)28-12-11-27-17)24-9-7-21(8-10-24)20(26)22-15-3-1-2-4-16(15)23-21/h1-6,13,23H,7-12H2,(H,22,26)
• InChIKey: ZGDZBTKQCCSOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2342178
• LogD (pH = 7.4): 1.2342165
• Log P: 1.2342179
• 摩尔折射率: 105.9457 cm^3
• 极化性: 39.02192 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 1