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

• ChemBase编号: 435366
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H19N7O/c27-17-19(21-16-9-5-4-8-15(16)20-17)10-12-25(13-11-19)18-22-23-24-26(18)14-6-2-1-3-7-14/h1-9,21H,10-13H2,(H,20,27)
• InChIKey: MIVDMJADIGWHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(1-phenyl-1H-tetrazol-5-yl)-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): 2.252811
• LogD (pH = 7.4): 2.2528098
• Log P: 2.2528112
• 摩尔折射率: 106.9533 cm^3
• 极化性: 38.318092 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 2