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

• ChemBase编号: 572096
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(c(cc1)O)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C20H21N3O3/c1-13-12-14(6-7-17(13)24)18(25)23-10-8-20(9-11-23)19(26)21-15-4-2-3-5-16(15)22-20/h2-7,12,22,24H,8-11H2,1H3,(H,21,26)
• InChIKey: MDNLHNHWNBVINF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.828907
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9307388
• LogD (pH = 7.4): 1.915157
• Log P: 1.9309415
• 摩尔折射率: 102.0104 cm^3
• 极化性: 37.062817 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 1.51
• LOG S: -2.47
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 1