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

• ChemBase编号: 554059
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(cc(nc1)O)O
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H18N4O4/c23-14-9-15(24)19-10-11(14)16(25)22-7-5-18(6-8-22)17(26)20-12-3-1-2-4-13(12)21-18/h1-4,9-10,21H,5-8H2,(H,20,26)(H2,19,23,24)
• InChIKey: HZBPFTLFIIUBGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.805508
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.1405267
• LogD (pH = 7.4): 1.1243694
• Log P: 1.1407398
• 摩尔折射率: 97.1067 cm^3
• 极化性: 35.074505 Å^3
• 极化表面积: 114.79 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: 5
• 质子供体: 4
• Log P: -2.02
• LOG S: -1.37
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 1