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

• ChemBase编号: 211779
• 分子式: C30H27NO5
• 平均质量: 481.53908
• 单一同位素质量: 481.18892297
• SMILES: n12c(c(c(c1C(=O)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
• InChI: InChI=1S/C30H27NO5/c1-18(32)29-27(19-9-7-6-8-10-19)28(21-11-12-23(33-2)24(16-21)34-3)30-22-17-26(36-5)25(35-4)15-20(22)13-14-31(29)30/h6-17H,1-5H3
• InChIKey: HXNHLFQGSXAIGS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267689
• PubChem CID: 4839108

理论计算性质

• Acid pKa: 16.727757
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7406507
• LogD (pH = 7.4): 4.7406507
• Log P: 4.7406507
• 摩尔折射率: 140.9964 cm^3
• 极化性: 58.20862 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds