2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-oxoacetamide

• ChemBase编号: 215380
• 分子式: C34H34N2O7
• 平均质量: 582.64296
• 单一同位素质量: 582.23660144
• SMILES: n12c(c(c(c1C(=O)C(=O)NC(CO)(C)C)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)NC(CO)(C)C
• InChI: InChI=1S/C34H34N2O7/c1-34(2,19-37)35-33(39)32(38)31-28(20-10-8-7-9-11-20)29(22-12-13-24(40-3)25(17-22)41-4)30-23-18-27(43-6)26(42-5)16-21(23)14-15-36(30)31/h7-18,37H,19H2,1-6H3,(H,35,39)
• InChIKey: VIVWZBAVWLXUEZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271290
• PubChem CID: 16405979

理论计算性质

• Acid pKa: 11.963268
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.124028
• LogD (pH = 7.4): 4.1240177
• Log P: 4.124028
• 摩尔折射率: 164.8595 cm^3
• 极化性: 67.30583 Å^3
• 极化表面积: 107.73 Å^2
• 可自由旋转的化学键: 10
• 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