5-bromo-6'-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase编号: 208878
• 分子式: C19H16BrN3O
• 平均质量: 382.25384
• 单一同位素质量: 381.04767415
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)C)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: Cc1ccc2c(c1)c1CCNC3(c1[nH]2)C(=O)Nc1c3cc(Br)cc1
• InChI: InChI=1S/C19H16BrN3O/c1-10-2-4-15-13(8-10)12-6-7-21-19(17(12)22-15)14-9-11(20)3-5-16(14)23-18(19)24/h2-5,8-9,21-22H,6-7H2,1H3,(H,23,24)
• InChIKey: KTHRSTWJMJOKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-6'-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC传统名: 5-bromo-6'-methyl-2',3',4',9'-tetrahydro-1H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

登记号

• PubChem SID: 164264788
• PubChem CID: 2985247

理论计算性质

• Acid pKa: 12.256624
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6612332
• LogD (pH = 7.4): 3.6354675
• Log P: 3.6851275
• 摩尔折射率: 99.0711 cm^3
• 极化性: 38.095955 Å^3
• 极化表面积: 56.92 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