3-{6-methoxy-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 227503
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)CCN(C1C(=O)N(C(=O)C1)C)C2c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(C(c1[nH]2)c1ccccc1)C1CC(=O)N(C1=O)C
• InChI: InChI=1S/C23H23N3O3/c1-25-20(27)13-19(23(25)28)26-11-10-16-17-12-15(29-2)8-9-18(17)24-21(16)22(26)14-6-4-3-5-7-14/h3-9,12,19,22,24H,10-11,13H2,1-2H3
• InChIKey: QTGLBIQKIDRKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-methoxy-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{6-methoxy-1-phenyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione

登记号

• PubChem SID: 164283413
• PubChem CID: 71671167

理论计算性质

• Acid pKa: 16.398335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3460858
• LogD (pH = 7.4): 2.6283853
• Log P: 2.6334863
• 摩尔折射率: 109.8753 cm^3
• 极化性: 43.64187 Å^3
• 极化表面积: 65.64 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