8,9-dimethoxy-5,5-dimethyl-1-(pyrrolidine-1-carbonyl)-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinoline-2,3-dione

• ChemBase编号: 182374
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: C1(=C2N(C(=O)C1=O)C(Cc1c2cc(c(c1)OC)OC)(C)C)C(=O)N1CCCC1
• Canonical SMILES: COc1cc2CC(C)(C)N3C(=C(C(=O)N4CCCC4)C(=O)C3=O)c2cc1OC
• InChI: InChI=1S/C21H24N2O5/c1-21(2)11-12-9-14(27-3)15(28-4)10-13(12)17-16(18(24)20(26)23(17)21)19(25)22-7-5-6-8-22/h9-10H,5-8,11H2,1-4H3
• InChIKey: RAXBRADPCWAIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8,9-dimethoxy-5,5-dimethyl-1-(pyrrolidine-1-carbonyl)-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinoline-2,3-dione
• IUPAC传统名: 8,9-dimethoxy-5,5-dimethyl-1-(pyrrolidine-1-carbonyl)-6H-pyrrolo[2,1-a]isoquinoline-2,3-dione

登记号

• PubChem SID: 164238284
• PubChem CID: 1753618

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3555931
• LogD (pH = 7.4): 1.3555943
• Log P: 1.3555943
• 摩尔折射率: 104.1764 cm^3
• 极化性: 39.473644 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3
• 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