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

• ChemBase编号: 222978
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C23H23N3O4/c1-29-15-5-3-14(4-6-15)26-22(27)12-21(23(26)28)25-10-9-17-18-11-16(30-2)7-8-19(18)24-20(17)13-25/h3-8,11,21,24H,9-10,12-13H2,1-2H3
• InChIKey: ODEZDEHVYVUQHN-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-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164278888
• PubChem CID: 43865612

理论计算性质

• Acid pKa: 13.786801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0636
• LogD (pH = 7.4): 2.3444674
• Log P: 2.3495333
• 摩尔折射率: 111.8333 cm^3
• 极化性: 44.29722 Å^3
• 极化表面积: 74.87 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