5-bromo-2'-butanoyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase编号: 216852
• 分子式: C22H20BrN3O2
• 平均质量: 438.3171
• 单一同位素质量: 437.0738889
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CCC)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: CCCC(=O)N1CCc2c(C31C(=O)Nc1c3cc(Br)cc1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20BrN3O2/c1-2-5-19(27)26-11-10-15-14-6-3-4-7-17(14)24-20(15)22(26)16-12-13(23)8-9-18(16)25-21(22)28/h3-4,6-9,12,24H,2,5,10-11H2,1H3,(H,25,28)
• InChIKey: UAEUBFKKYOEIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-2'-butanoyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC传统名: 5-bromo-2'-butanoyl-4',9'-dihydro-1H,3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

登记号

• PubChem SID: 164272762
• PubChem CID: 16407036

理论计算性质

• Acid pKa: 12.232401
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9267526
• LogD (pH = 7.4): 3.9267468
• Log P: 3.9267528
• 摩尔折射率: 112.8237 cm^3
• 极化性: 43.476685 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2
• 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