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

• ChemBase编号: 219717
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H22N4O3/c1-14(28)24-15-6-8-16(9-7-15)27-22(29)12-21(23(27)30)26-11-10-20-18(13-26)17-4-2-3-5-19(17)25-20/h2-9,21,25H,10-13H2,1H3,(H,24,28)
• InChIKey: FLBMJUNHENUBHM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275627
• PubChem CID: 16409610

理论计算性质

• Acid pKa: 13.644125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2105889
• LogD (pH = 7.4): 1.6635805
• Log P: 1.6738846
• 摩尔折射率: 113.8803 cm^3
• 极化性: 44.14111 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 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