6,8-bis[(dimethylamino)methyl]-7,9-dihydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 184914
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c12c(c(c(c(c2O)CN(C)C)O)CN(C)C)oc(=O)c2c1CCC2
• Canonical SMILES: CN(Cc1c(O)c(CN(C)C)c(c2c1oc(=O)c1c2CCC1)O)C
• InChI: InChI=1S/C18H24N2O4/c1-19(2)8-12-15(21)13(9-20(3)4)17-14(16(12)22)10-6-5-7-11(10)18(23)24-17/h21-22H,5-9H2,1-4H3
• InChIKey: ZMQBGJVGCQADJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-bis[(dimethylamino)methyl]-7,9-dihydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 6,8-bis[(dimethylamino)methyl]-7,9-dihydroxy-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164240824
• PubChem CID: 5396545

理论计算性质

• Acid pKa: 5.52214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4991472
• LogD (pH = 7.4): -0.8496375
• Log P: -0.7946193
• 摩尔折射率: 94.0337 cm^3
• 极化性: 35.802032 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds