4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-2-carboxamide

• ChemBase编号: 261020
• 分子式: C22H24N2O8
• 平均质量: 444.43456
• 单一同位素质量: 444.15326574
• SMILES: C12(C(C(C(=O)C(C2=O)C(=O)N)N(C)C)C(C2C(=C(c3c(C2C)cccc3O)O)C1=O)O)O
• Canonical SMILES: CN(C1C(=O)C(C(=O)N)C(=O)C2(C1C(O)C1C(C)c3cccc(c3C(=C1C2=O)O)O)O)C
• InChI: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,13-15,17,25-27,32H,1-3H3,(H2,23,31)
• InChIKey: ZOSHTZVEWUAHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-2-carboxamide
• IUPAC传统名: 4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-2,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
• 别名: 4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-2-carboxamide

登记号

• MDL号: MFCD01970950
• PubChem SID: 164316930
• PubChem CID: 45791691

理论计算性质

• Acid pKa: 6.938917
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.7125791
• LogD (pH = 7.4): -1.1314542
• Log P: -0.54428655
• 摩尔折射率: 111.7003 cm^3
• 极化性: 42.929565 Å^3
• 极化表面积: 178.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -2.82

产品相关信息

• 纯度: 95%