1-[6-(1-hydroxyethyl)pyridin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 765943
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nc(C(O)C)ccc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1cccc(n1)C(O)C
• InChI: InChI=1S/C19H22N4O2/c1-13(24)14-7-4-8-17(20-14)23-11-9-19(10-12-23)18(25)21-15-5-2-3-6-16(15)22-19/h2-8,13,22,24H,9-12H2,1H3,(H,21,25)
• InChIKey: PGIJZLRFCACJRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 0.85
• LOG S: -2.39
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.2144613
• LogD (pH = 7.4): 1.7754583
• Log P: 1.7908083
• 摩尔折射率: 99.4893 cm^3
• 极化性: 36.392914 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.946216
• 质子受体: 5
• 质子供体: 3