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

• ChemBase编号: 770194
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(nc2c(cc1CO)cccc2)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H22N4O2/c27-14-16-13-15-5-1-2-6-17(15)23-20(16)26-11-9-22(10-12-26)21(28)24-18-7-3-4-8-19(18)25-22/h1-8,13,25,27H,9-12,14H2,(H,24,28)
• InChIKey: VTTXQZNHBYRBMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.964685
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2646527
• LogD (pH = 7.4): 2.5115879
• Log P: 2.5158992
• 摩尔折射率: 111.5958 cm^3
• 极化性: 42.05957 Å^3
• 极化表面积: 77.49 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: 0.71
• LOG S: -2.54
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 2