1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 387233
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc(c(cc1)OCC)CO)CC2
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H27N3O3/c1-2-28-20-8-7-16(13-17(20)15-26)14-25-11-9-22(10-12-25)21(27)23-18-5-3-4-6-19(18)24-22/h3-8,13,24,26H,2,9-12,14-15H2,1H3,(H,23,27)
• InChIKey: ZVUWNJPCJGBWGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.96517
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.73465717
• LogD (pH = 7.4): 1.0355022
• Log P: 1.7962767
• 摩尔折射率: 112.6869 cm^3
• 极化性: 42.029026 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.69
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5