9-(2,5-dihydroxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H,2H,3H,4H,6H,7H,8H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 199305
• 分子式: C24H26N2O6
• 平均质量: 438.47304
• 单一同位素质量: 438.17908656
• SMILES: C12=C(c3c(ccc(c3)O)O)CCCN1C(=O)CN(C2=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2CC(=O)N3C(=C(CCC3)c3cc(O)ccc3O)C2=O)ccc1OC
• InChI: InChI=1S/C24H26N2O6/c1-31-20-8-5-15(12-21(20)32-2)9-11-25-14-22(29)26-10-3-4-17(23(26)24(25)30)18-13-16(27)6-7-19(18)28/h5-8,12-13,27-28H,3-4,9-11,14H2,1-2H3
• InChIKey: ROCAULGGQCQUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dihydroxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H,2H,3H,4H,6H,7H,8H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 9-(2,5-dihydroxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H,6H,7H,8H-pyrido[1,2-a]piperazine-1,4-dione

登记号

• PubChem SID: 164255215
• PubChem CID: 1754924

理论计算性质

• Acid pKa: 9.341904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7255218
• LogD (pH = 7.4): 1.7206913
• Log P: 1.7256004
• 摩尔折射率: 119.489 cm^3
• 极化性: 45.403877 Å^3
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds