1-(1H-imidazol-2-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 606138
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1ncc[nH]1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H19N5O/c22-15-16(20-13-4-2-1-3-12(13)19-15)5-9-21(10-6-16)11-14-17-7-8-18-14/h1-4,7-8,20H,5-6,9-11H2,(H,17,18)(H,19,22)
• InChIKey: GKZOXOMYZFOQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(1H-imidazol-2-ylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.459732
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8531316
• LogD (pH = 7.4): 0.22394289
• Log P: 0.31918615
• 摩尔折射率: 86.941 cm^3
• 极化性: 32.03362 Å^3
• 极化表面积: 73.05 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: 3
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.1
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 2