1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 418075
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c12n(nnn1)ccc(C(=O)N1CCC3(C(=O)Nc4c(N3)cccc4)CC1)c2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H17N7O2/c26-16(12-5-8-25-15(11-12)21-22-23-25)24-9-6-18(7-10-24)17(27)19-13-3-1-2-4-14(13)20-18/h1-5,8,11,20H,6-7,9-10H2,(H,19,27)
• InChIKey: NVEDUWWHHGDBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.550772
• LogD (pH = 7.4): 0.55077076
• Log P: 0.55077213
• 摩尔折射率: 113.0811 cm^3
• 极化性: 35.961685 Å^3
• 极化表面积: 104.52 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: 2
• Log P: -0.48
• LOG S: -2.75
• 极化表面积: 104.52 Å^2
• 可自由旋转的化学键: 1