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

• ChemBase编号: 222526
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21N3O3/c1-28-15-8-6-14(7-9-15)25-21(26)12-20(22(25)27)24-11-10-17-16-4-2-3-5-18(16)23-19(17)13-24/h2-9,20,23H,10-13H2,1H3
• InChIKey: WPBVWOKZPNSPIQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278436
• PubChem CID: 42649027

理论计算性质

• Acid pKa: 13.786355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.21518
• LogD (pH = 7.4): 2.501991
• Log P: 2.5072045
• 摩尔折射率: 105.3701 cm^3
• 极化性: 41.78481 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