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

• ChemBase编号: 223900
• 分子式: C22H18F3N3O3
• 平均质量: 429.3918296
• 单一同位素质量: 429.13002611
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C1CC(C(=O)N1c1ccc(cc1)OC(F)(F)F)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H18F3N3O3/c23-22(24,25)31-14-7-5-13(6-8-14)28-20(29)11-19(21(28)30)27-10-9-16-15-3-1-2-4-17(15)26-18(16)12-27/h1-8,19,26H,9-12H2
• InChIKey: UBIFFCVIEQPKFB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279810
• PubChem CID: 43865635

理论计算性质

• Acid pKa: 13.784033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.805843
• LogD (pH = 7.4): 4.09082
• Log P: 4.0959873
• 摩尔折射率: 101.9772 cm^3
• 极化性: 40.97864 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