1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 548541
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc(c(cc1)O)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H25N3O3/c1-2-27-19-13-15(7-8-18(19)25)14-24-11-9-21(10-12-24)20(26)22-16-5-3-4-6-17(16)23-21/h3-8,13,23,25H,2,9-12,14H2,1H3,(H,22,26)
• InChIKey: XLRFUYMRLBQHGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.920747
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.15127134
• LogD (pH = 7.4): 1.6040716
• Log P: 2.1734874
• 摩尔折射率: 107.8519 cm^3
• 极化性: 40.18004 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.79
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4