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

• ChemBase编号: 222775
• 分子式: C22H20FN3O3
• 平均质量: 393.4109032
• 单一同位素质量: 393.14886974
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1ccccc1F
• InChI: InChI=1S/C22H20FN3O3/c1-29-13-6-7-17-15(10-13)14-8-9-25(12-18(14)24-17)20-11-21(27)26(22(20)28)19-5-3-2-4-16(19)23/h2-7,10,20,24H,8-9,11-12H2,1H3
• InChIKey: IMEOERJGAHZYGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278685
• PubChem CID: 43865619

理论计算性质

• Acid pKa: 13.722303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.402862
• LogD (pH = 7.4): 2.645736
• Log P: 2.6499064
• 摩尔折射率: 105.5865 cm^3
• 极化性: 41.438393 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