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

• ChemBase编号: 222003
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)C(N2Cc3c(c4c([nH]3)cccc4)CC2)CC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1CCc1ccccc1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c27-22-14-21(23(28)26(22)13-10-16-6-2-1-3-7-16)25-12-11-18-17-8-4-5-9-19(17)24-20(18)15-25/h1-9,21,24H,10-15H2
• InChIKey: ATCSQWXDUDDCQK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277913
• PubChem CID: 42648940

理论计算性质

• Acid pKa: 16.32157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7323704
• LogD (pH = 7.4): 3.0149438
• Log P: 3.0200517
• 摩尔折射率: 108.4969 cm^3
• 极化性: 42.989643 Å^3
• 极化表面积: 56.41 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