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

• ChemBase编号: 222856
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1(C(=O)C(N2Cc3c(c4c([nH]3)ccc(c4)OC)CC2)CC1=O)CCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C24H25N3O3/c1-30-17-7-8-20-19(13-17)18-10-11-26(15-21(18)25-20)22-14-23(28)27(24(22)29)12-9-16-5-3-2-4-6-16/h2-8,13,22,25H,9-12,14-15H2,1H3
• InChIKey: QQWVMJIMADSACO-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-(2-phenylethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2-phenylethyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164278766
• PubChem CID: 43865626

理论计算性质

• Acid pKa: 16.509794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6313918
• LogD (pH = 7.4): 2.8585577
• Log P: 2.8623803
• 摩尔折射率: 114.9601 cm^3
• 极化性: 45.48991 Å^3
• 极化表面积: 65.64 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