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

• ChemBase编号: 216676
• 分子式: C24H24BrN3O2
• 平均质量: 466.37026
• 单一同位素质量: 465.10518902
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CC(C)C)C(=O)N(c1c2cc(cc1)Br)C
• Canonical SMILES: CC(CC(=O)N1CCc2c(C31c1cc(Br)ccc1N(C3=O)C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H24BrN3O2/c1-14(2)12-21(29)28-11-10-17-16-6-4-5-7-19(16)26-22(17)24(28)18-13-15(25)8-9-20(18)27(3)23(24)30/h4-9,13-14,26H,10-12H2,1-3H3
• InChIKey: JRCNGEJMLOBPTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272586
• PubChem CID: 16406926

理论计算性质

• Acid pKa: 14.886024
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.077838
• LogD (pH = 7.4): 4.077838
• Log P: 4.077838
• 摩尔折射率: 120.4882 cm^3
• 极化性: 47.146194 Å^3
• 极化表面积: 56.41 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