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

• ChemBase编号: 532654
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1c3c(ncc1)cccc3)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1ccnc2c1cccc2
• InChI: InChI=1S/C21H20N4O/c26-20-21(24-18-8-4-3-7-17(18)23-20)10-13-25(14-11-21)19-9-12-22-16-6-2-1-5-15(16)19/h1-9,12,24H,10-11,13-14H2,(H,23,26)
• InChIKey: BQGRVXFUDZUOMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3721485
• LogD (pH = 7.4): 2.0343008
• Log P: 2.6887915
• 摩尔折射率: 104.4664 cm^3
• 极化性: 39.620525 Å^3
• 极化表面积: 57.26 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: 2
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.26
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1