1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 642340
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C17H17N5O3/c23-14-11(9-18-10-19-14)15(24)22-7-5-17(6-8-22)16(25)20-12-3-1-2-4-13(12)21-17/h1-4,9-10,21H,5-8H2,(H,20,25)(H,18,19,23)
• InChIKey: URXFXRHTEJYXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(4-oxo-3H-pyrimidine-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 9.153435
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.88040006
• LogD (pH = 7.4): -0.8870058
• Log P: -0.88028294
• 摩尔折射率: 92.6076 cm^3
• 极化性: 33.705364 Å^3
• 极化表面积: 102.9 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: 3
• Log P: -1.29
• LOG S: -1.88
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 1