1-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(4-methoxyphenyl)pyrrolo[2,1-a]isoquinolin-3-yl]ethan-1-one

• ChemBase编号: 208567
• 分子式: C31H29NO6
• 平均质量: 511.56506
• 单一同位素质量: 511.19948765
• SMILES: n12c(c(c(c1C(=O)C)c1ccc(cc1)OC)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C(=O)C)n2c(c1c1ccc(c(c1)OC)OC)c1cc(OC)c(cc1cc2)OC
• InChI: InChI=1S/C31H29NO6/c1-18(33)30-28(19-7-10-22(34-2)11-8-19)29(21-9-12-24(35-3)25(16-21)36-4)31-23-17-27(38-6)26(37-5)15-20(23)13-14-32(30)31/h7-17H,1-6H3
• InChIKey: ZIJQNAKWSMAQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(4-methoxyphenyl)pyrrolo[2,1-a]isoquinolin-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(4-methoxyphenyl)pyrrolo[2,1-a]isoquinolin-3-yl]ethanone

登记号

• PubChem SID: 164264477
• PubChem CID: 1784260

理论计算性质

• Acid pKa: 16.75246
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.5829797
• LogD (pH = 7.4): 4.5829797
• Log P: 4.5829797
• 摩尔折射率: 147.4596 cm^3
• 极化性: 60.678715 Å^3
• 极化表面积: 67.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds