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

• ChemBase编号: 226868
• 分子式: C24H24ClN3O5
• 平均质量: 469.91746
• 单一同位素质量: 469.14044856
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)Cl)CC1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C24H24ClN3O5/c1-31-20-9-14(10-21(32-2)23(20)33-3)28-22(29)11-19(24(28)30)27-7-6-15-16-8-13(25)4-5-17(16)26-18(15)12-27/h4-5,8-10,19,26H,6-7,11-12H2,1-3H3
• InChIKey: LQQPMYAPWLUWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-chloro-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-chloro-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: 164282778
• PubChem CID: 71754016

理论计算性质

• Acid pKa: 13.775253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5196843
• LogD (pH = 7.4): 2.791072
• Log P: 2.7959065
• 摩尔折射率: 123.1013 cm^3
• 极化性: 48.70648 Å^3
• 极化表面积: 84.1 Å^2
• 可自由旋转的化学键: 5
• 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