methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate

• ChemBase编号: 212459
• 分子式: C31H27NO7
• 平均质量: 525.54858
• 单一同位素质量: 525.17875221
• SMILES: n12c(c(c(c1C(=O)C(=O)OC)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1c(c2ccccc2)c(n2c1c1cc(OC)c(cc1cc2)OC)C(=O)C(=O)OC
• InChI: InChI=1S/C31H27NO7/c1-35-22-12-11-20(16-23(22)36-2)27-26(18-9-7-6-8-10-18)29(30(33)31(34)39-5)32-14-13-19-15-24(37-3)25(38-4)17-21(19)28(27)32/h6-17H,1-5H3
• InChIKey: SPROZNQIYGDBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate
• IUPAC传统名: methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate

登记号

• PubChem SID: 164268369
• PubChem CID: 4964986

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.0794725
• LogD (pH = 7.4): 5.0794725
• Log P: 5.0794725
• 摩尔折射率: 147.5604 cm^3
• 极化性: 60.723827 Å^3
• 极化表面积: 84.7 Å^2
• 可自由旋转的化学键: 9
• 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