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

• ChemBase编号: 222965
• 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)F)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cc(cc1)F
• InChI: InChI=1S/C22H20FN3O3/c1-29-20-5-3-2-4-18(20)26-21(27)11-19(22(26)28)25-9-8-14-15-10-13(23)6-7-16(15)24-17(14)12-25/h2-7,10,19,24H,8-9,11-12H2,1H3
• InChIKey: NBEJFSCBNZMQRH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278875
• PubChem CID: 43865628

理论计算性质

• Acid pKa: 13.735929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3953812
• LogD (pH = 7.4): 2.6455698
• Log P: 2.6499064
• 摩尔折射率: 105.5865 cm^3
• 极化性: 41.44082 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