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

• ChemBase编号: 222486
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: N1(C(=O)C(N2Cc3c(c4c([nH]3)ccc(c4)OC)CC2)CC1=O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-29-16-7-8-19-18(11-16)17-9-10-25(14-20(17)24-19)21-12-22(27)26(23(21)28)13-15-5-3-2-4-6-15/h2-8,11,21,24H,9-10,12-14H2,1H3
• InChIKey: RSECRWAEPKOIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-benzyl-3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

登记号

• PubChem SID: 164278396
• PubChem CID: 42649019

理论计算性质

• Acid pKa: 16.495014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3591251
• LogD (pH = 7.4): 2.5702384
• Log P: 2.5737193
• 摩尔折射率: 110.2051 cm^3
• 极化性: 43.64385 Å^3
• 极化表面积: 65.64 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