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

• ChemBase编号: 776386
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc3nn[nH]c3cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H18N6O2/c26-17(12-5-6-15-16(11-12)23-24-22-15)25-9-7-19(8-10-25)18(27)20-13-3-1-2-4-14(13)21-19/h1-6,11,21H,7-10H2,(H,20,27)(H,22,23,24)
• InChIKey: HJKFHIVJPCTMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,3-benzotriazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(1H-1,2,3-benzotriazole-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 8.207172
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0482899
• LogD (pH = 7.4): 0.9878556
• Log P: 1.0491217
• 摩尔折射率: 102.9884 cm^3
• 极化性: 38.134037 Å^3
• 极化表面积: 103.01 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: 0.98
• LOG S: -2.68
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 1