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

• ChemBase编号: 406673
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(c(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H21N3O4/c1-27-17-7-6-13(12-16(17)24)18(25)23-10-8-20(9-11-23)19(26)21-14-4-2-3-5-15(14)22-20/h2-7,12,22,24H,8-11H2,1H3,(H,21,26)
• InChIKey: AECNJOCHNXWVSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.267625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.259775
• LogD (pH = 7.4): 1.2540406
• Log P: 1.2598488
• 摩尔折射率: 103.4324 cm^3
• 极化性: 37.836937 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2