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

• ChemBase编号: 216409
• 分子式: C21H18BrN3O2
• 平均质量: 424.29052
• 单一同位素质量: 423.05823883
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)C)C(=O)N(c2c1cc(cc2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)C1(N(CCc3c1[nH]c1c3cccc1)C(=O)C)C(=O)N2C
• InChI: InChI=1S/C21H18BrN3O2/c1-12(26)25-10-9-15-14-5-3-4-6-17(14)23-19(15)21(25)16-11-13(22)7-8-18(16)24(2)20(21)27/h3-8,11,23H,9-10H2,1-2H3
• InChIKey: NUXYOHGGGUAGCS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272319
• PubChem CID: 16406756

理论计算性质

• Acid pKa: 14.886028
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6457143
• LogD (pH = 7.4): 2.6457143
• Log P: 2.6457143
• 摩尔折射率: 106.7117 cm^3
• 极化性: 41.64213 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 0
• 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