1-(5-acetylpyridin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 354862
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1ncc(C(=O)C)cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C19H20N4O2/c1-13(24)14-6-7-17(20-12-14)23-10-8-19(9-11-23)18(25)21-15-4-2-3-5-16(15)22-19/h2-7,12,22H,8-11H2,1H3,(H,21,25)
• InChIKey: ZWBMRNRZIQRRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetylpyridin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(5-acetylpyridin-2-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(5-acetyl-2-pyridinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3253229
• LogD (pH = 7.4): 1.4634626
• Log P: 1.4655695
• 摩尔折射率: 99.1045 cm^3
• 极化性: 35.83305 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.16
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 2