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

• ChemBase编号: 217255
• 分子式: C23H22BrN3O2
• 平均质量: 452.34368
• 单一同位素质量: 451.08953896
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)C)C(=O)N(c2c1cc(cc2)Br)CCC
• Canonical SMILES: CCCN1c2ccc(cc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)C)Br
• InChI: InChI=1S/C23H22BrN3O2/c1-3-11-26-20-9-8-15(24)13-18(20)23(22(26)29)21-17(10-12-27(23)14(2)28)16-6-4-5-7-19(16)25-21/h4-9,13,25H,3,10-12H2,1-2H3
• InChIKey: IKHQMVAUFRDENE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273165
• PubChem CID: 16407343

理论计算性质

• Acid pKa: 14.8860235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5250447
• LogD (pH = 7.4): 3.5250447
• Log P: 3.5250447
• 摩尔折射率: 115.9843 cm^3
• 极化性: 45.3105 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