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

• ChemBase编号: 3592
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: OO[C@@]1(Cc2ccc(O)cc2)N=C2[C@H](CC3CCCC3)NC(=CN2C1=O)c1ccc(O)cc1
• Canonical SMILES: OO[C@@]1(Cc2ccc(cc2)O)N=C2N(C1=O)C=C(N[C@H]2CC1CCCC1)c1ccc(cc1)O
• InChI: InChI=1S/C25H27N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26,29-30,32H,1-4,13-14H2/t21-,25+/m0/s1
• InChIKey: XOSFCMOTHZJUQK-SQJMNOBHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160967030; 46506383
• PubChem CID: 46936843

理论计算性质

JChem

• Acid pKa: 9.199282
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 3.9935505
• LogD (pH = 7.4): 4.012869
• Log P: 4.0200424
• 摩尔折射率: 122.1942 cm^3
• 极化性: 47.11539 Å^3
• 极化表面积: 114.62 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: 3.46
• LOG S: -3.89
• 溶解度: 5.73e-02 g/l

详细说明

DrugBank - DB03960

Drug information: experimental