5-bromo-N-ethyl-1-methyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

• ChemBase编号: 216551
• 分子式: C22H21BrN4O2
• 平均质量: 453.33174
• 单一同位素质量: 452.08478793
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)NCC)C(=O)N(c2c1cc(cc2)Br)C
• Canonical SMILES: CCNC(=O)N1CCc2c(C31c1cc(Br)ccc1N(C3=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21BrN4O2/c1-3-24-21(29)27-11-10-15-14-6-4-5-7-17(14)25-19(15)22(27)16-12-13(23)8-9-18(16)26(2)20(22)28/h4-9,12,25H,3,10-11H2,1-2H3,(H,24,29)
• InChIKey: KJEBXQUXCBUTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-N-ethyl-1-methyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide
• IUPAC传统名: 5-bromo-N-ethyl-1-methyl-2-oxo-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

登记号

• PubChem SID: 164272461
• PubChem CID: 16406843

理论计算性质

• Acid pKa: 14.293457
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8926528
• LogD (pH = 7.4): 2.8926528
• Log P: 2.8926528
• 摩尔折射率: 115.0337 cm^3
• 极化性: 44.62736 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 1
• 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