(2R,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-iodophenyl)methyl]-2H,3H,7H,8H-imidazo[1,2-a]pyrazin-3-one

• ChemBase编号: 3766
• 分子式: C26H22IN3O4
• 平均质量: 567.37505
• 单一同位素质量: 567.0655042
• SMILES: OO[C@@]1(Cc2ccc(I)cc2)N=C2[C@H](Cc3ccccc3)NC(=CN2C1=O)c1ccc(O)cc1
• Canonical SMILES: OO[C@@]1(Cc2ccc(cc2)I)N=C2N(C1=O)C=C(N[C@H]2Cc1ccccc1)c1ccc(cc1)O
• InChI: InChI=1S/C26H22IN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26+/m0/s1
• InChIKey: VKJBKKSOPAEBAT-BKMJKUGQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-iodophenyl)methyl]-2H,3H,7H,8H-imidazo[1,2-a]pyrazin-3-one
• IUPAC传统名: @I-coeleneterazine
• 别名: I-Coeleneterazine

登记号

• PubChem SID: 46507018; 160967204
• PubChem CID: 46936902

理论计算性质

JChem

• Acid pKa: 9.499273
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.2074947
• LogD (pH = 7.4): 5.2256503
• Log P: 5.2293572
• 摩尔折射率: 137.1214 cm^3
• 极化性: 52.585915 Å^3
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.41
• LOG S: -5.21
• 溶解度: 3.52e-03 g/l

详细说明

DrugBank - DB04146

Drug information: experimental