4-(2,5-dioxo-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrrolidin-1-yl)phenyl acetate

• ChemBase编号: 219526
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)c1ccc(OC(=O)C)cc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H21N3O4/c1-14(27)30-16-8-6-15(7-9-16)26-22(28)12-21(23(26)29)25-11-10-20-18(13-25)17-4-2-3-5-19(17)24-20/h2-9,21,24H,10-13H2,1H3
• InChIKey: TVAWJIIBDOZLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dioxo-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrrolidin-1-yl)phenyl acetate
• IUPAC传统名: 4-(2,5-dioxo-3-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrrolidin-1-yl)phenyl acetate

登记号

• PubChem SID: 164275436
• PubChem CID: 16409428

理论计算性质

• Acid pKa: 13.783379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5831949
• LogD (pH = 7.4): 2.03324
• Log P: 2.0434353
• 摩尔折射率: 110.1497 cm^3
• 极化性: 43.68728 Å^3
• 极化表面积: 82.71 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