N-[4-(2,5-dioxo-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-1-yl)phenyl]acetamide

• ChemBase编号: 221993
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N4O3/c1-14(28)24-15-6-8-16(9-7-15)27-22(29)12-21(23(27)30)26-11-10-18-17-4-2-3-5-19(17)25-20(18)13-26/h2-9,21,25H,10-13H2,1H3,(H,24,28)
• InChIKey: OSEYKPMXRGZHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,5-dioxo-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(2,5-dioxo-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-1-yl)phenyl]acetamide

登记号

• PubChem SID: 164277903
• PubChem CID: 42648939

理论计算性质

• Acid pKa: 13.644901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6105877
• LogD (pH = 7.4): 1.8973733
• Log P: 1.9025861
• 摩尔折射率: 113.7699 cm^3
• 极化性: 44.142864 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