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

• ChemBase编号: 622148
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: C(=O)(c1c(nccc1)O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H18N4O3/c23-15-12(4-3-9-19-15)16(24)22-10-7-18(8-11-22)17(25)20-13-5-1-2-6-14(13)21-18/h1-6,9,21H,7-8,10-11H2,(H,19,23)(H,20,25)
• InChIKey: YSWAYWNQGYVYCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.017444
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4442735
• LogD (pH = 7.4): 1.4432726
• Log P: 1.4443052
• 摩尔折射率: 95.1258 cm^3
• 极化性: 34.43405 Å^3
• 极化表面积: 94.56 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: 3
• Log P: -0.38
• LOG S: -2.65
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 1