2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxo-N-propylacetamide

• ChemBase编号: 215658
• 分子式: C33H32N2O6
• 平均质量: 552.61698
• 单一同位素质量: 552.22603675
• SMILES: n12c(c(c(c1C(=O)C(=O)NCCC)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: CCCNC(=O)C(=O)c1n2ccc3c(c2c(c1c1ccccc1)c1ccc(c(c1)OC)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C33H32N2O6/c1-6-15-34-33(37)32(36)31-28(20-10-8-7-9-11-20)29(22-12-13-24(38-2)25(18-22)39-3)30-23-19-27(41-5)26(40-4)17-21(23)14-16-35(30)31/h7-14,16-19H,6,15H2,1-5H3,(H,34,37)
• InChIKey: IMVRCAIUPYFBHB-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]-2-oxo-N-propylacetamide
• IUPAC传统名: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxo-N-propylacetamide

登记号

• PubChem SID: 164271568
• PubChem CID: 16406225

理论计算性质

• Acid pKa: 12.905642
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.996309
• LogD (pH = 7.4): 4.9963074
• Log P: 4.996309
• 摩尔折射率: 158.7828 cm^3
• 极化性: 64.875435 Å^3
• 极化表面积: 87.5 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