1-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 482552
• 分子式: C18H17N7O3
• 平均质量: 379.37268
• 单一同位素质量: 379.13928744
• SMILES: n12c(=O)c(C(=O)N3CCC4(C(=O)Nc5c(N4)cccc5)CC3)c[nH]c1ncn2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C18H17N7O3/c26-14(11-9-19-17-20-10-21-25(17)15(11)27)24-7-5-18(6-8-24)16(28)22-12-3-1-2-4-13(12)23-18/h1-4,9-10,23H,5-8H2,(H,22,28)(H,19,20,21)
• InChIKey: FEAUYQKZJYEFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 9.944396
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.3085485
• LogD (pH = 7.4): -0.30967143
• Log P: -0.30849436
• 摩尔折射率: 103.9694 cm^3
• 极化性: 36.6885 Å^3
• 极化表面积: 121.25 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: 3
• Log P: -0.56
• LOG S: -2.8
• 极化表面积: 124.49 Å^2
• 可自由旋转的化学键: 1