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

• ChemBase编号: 214016
• 分子式: C35H37N3O6
• 平均质量: 595.68478
• 单一同位素质量: 595.26823592
• SMILES: n12c(c(c(c1C(=O)C(=O)NCCCN(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)NCCCN(C)C
• InChI: InChI=1S/C35H37N3O6/c1-37(2)17-10-16-36-35(40)34(39)33-30(22-11-8-7-9-12-22)31(24-13-14-26(41-3)27(20-24)42-4)32-25-21-29(44-6)28(43-5)19-23(25)15-18-38(32)33/h7-9,11-15,18-21H,10,16-17H2,1-6H3,(H,36,40)
• InChIKey: LVDNWRBOKOPEGV-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-[3-(dimethylamino)propyl]-2-oxoacetamide
• IUPAC传统名: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide

登记号

• PubChem SID: 164269926
• PubChem CID: 4869315

理论计算性质

• Acid pKa: 12.941952
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2419046
• LogD (pH = 7.4): 2.9731631
• Log P: 4.195583
• 摩尔折射率: 172.3947 cm^3
• 极化性: 70.088425 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 12
• 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