(2R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyrazin-3-one

• ChemBase编号: 1992
• 分子式: C26H21N3O5
• 平均质量: 455.46204
• 单一同位素质量: 455.14812079
• SMILES: OO[C@@]1(Cc2ccc(O)cc2)N=c2n(cc(nc2Cc2ccccc2)c2ccc(O)cc2)C1=O
• Canonical SMILES: OO[C@@]1(Cc2ccc(cc2)O)N=c2n(C1=O)cc(nc2Cc1ccccc1)c1ccc(cc1)O
• InChI: InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m1/s1
• InChIKey: HOSWCJDTHOAORT-AREMUKBSSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyrazin-3-one
• IUPAC传统名: (2R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-one
• 别名: 8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One

登记号

• PubChem SID: 46506413; 160965447
• PubChem CID: 46936330

理论计算性质

JChem

• Acid pKa: 8.948862
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.618343
• LogD (pH = 7.4): 4.611047
• Log P: 4.6232033
• 摩尔折射率: 125.5143 cm^3
• 极化性: 47.80295 Å^3
• 极化表面积: 114.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.66
• LOG S: -4.45
• 溶解度: 1.60e-02 g/l

详细说明

DrugBank - DB02241

Drug information: experimental