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

• ChemBase编号: 336952
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc(c(cc1)O)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C20H23N3O2/c1-14-12-15(6-7-18(14)24)13-23-10-8-20(9-11-23)19(25)21-16-4-2-3-5-17(16)22-20/h2-7,12,22,24H,8-11,13H2,1H3,(H,21,25)
• InChIKey: RODBFCXVHMFLFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.865313
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.20524912
• LogD (pH = 7.4): 1.5595443
• Log P: 2.4248493
• 摩尔折射率: 101.6813 cm^3
• 极化性: 37.585155 Å^3
• 极化表面积: 64.6 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: 2.46
• LOG S: -3.18
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2