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

• ChemBase编号: 222375
• 分子式: C23H20F3N3O3
• 平均质量: 443.4184096
• 单一同位素质量: 443.14567618
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H20F3N3O3/c1-32-15-5-6-18-17(10-15)16-7-8-28(12-19(16)27-18)20-11-21(30)29(22(20)31)14-4-2-3-13(9-14)23(24,25)26/h2-6,9-10,20,27H,7-8,11-12H2,1H3
• InChIKey: GISSEHZAJRJWSY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278285
• PubChem CID: 42649007

理论计算性质

• Acid pKa: 13.778933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1017377
• LogD (pH = 7.4): 3.38005
• Log P: 3.385053
• 摩尔折射率: 111.3438 cm^3
• 极化性: 42.787014 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 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