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

• ChemBase编号: 215625
• 分子式: C33H30N2O6
• 平均质量: 550.6011
• 单一同位素质量: 550.21038669
• SMILES: n12c(c(c(c1C(=O)C(=O)NC1CC1)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)NC1CC1
• InChI: InChI=1S/C33H30N2O6/c1-38-24-13-10-21(17-25(24)39-2)29-28(19-8-6-5-7-9-19)31(32(36)33(37)34-22-11-12-22)35-15-14-20-16-26(40-3)27(41-4)18-23(20)30(29)35/h5-10,13-18,22H,11-12H2,1-4H3,(H,34,37)
• InChIKey: NABBYWJTPPBAHW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271535
• PubChem CID: 16406195

理论计算性质

• Acid pKa: 12.462464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.582543
• LogD (pH = 7.4): 4.5825396
• Log P: 4.582543
• 摩尔折射率: 156.7214 cm^3
• 极化性: 64.13608 Å^3
• 极化表面积: 87.5 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