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

• ChemBase编号: 223080
• 分子式: C25H27N3O6
• 平均质量: 465.49838
• 单一同位素质量: 465.1899856
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H27N3O6/c1-31-15-5-6-18-17(11-15)16-7-8-27(13-19(16)26-18)20-12-23(29)28(25(20)30)14-9-21(32-2)24(34-4)22(10-14)33-3/h5-6,9-11,20,26H,7-8,12-13H2,1-4H3
• InChIKey: XSSGFPTUNSFQMC-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-(3,4,5-trimethoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(3,4,5-trimethoxyphenyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164278990
• PubChem CID: 43865627

理论计算性质

• Acid pKa: 13.775967
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.757235
• LogD (pH = 7.4): 2.0293386
• Log P: 2.0341907
• 摩尔折射率: 124.7597 cm^3
• 极化性: 49.34764 Å^3
• 极化表面积: 93.33 Å^2
• 可自由旋转的化学键: 6
• 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