1-(3-chlorophenyl)-3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

• ChemBase编号: 222417
• 分子式: C22H20ClN3O3
• 平均质量: 409.8655
• 单一同位素质量: 409.1193192
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H20ClN3O3/c1-29-15-5-6-18-17(10-15)16-7-8-25(12-19(16)24-18)20-11-21(27)26(22(20)28)14-4-2-3-13(23)9-14/h2-6,9-10,20,24H,7-8,11-12H2,1H3
• InChIKey: OWVONJQLABMWKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278327
• PubChem CID: 42649014

理论计算性质

• Acid pKa: 13.777532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8279028
• LogD (pH = 7.4): 3.1062453
• Log P: 3.1112492
• 摩尔折射率: 110.1749 cm^3
• 极化性: 43.64605 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