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

• ChemBase编号: 216565
• 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)CCN1C(=O)C(C)C)C(=O)N(c1c2cc(cc1)Br)C
• Canonical SMILES: Brc1ccc2c(c1)C1(N(CCc3c1[nH]c1c3cccc1)C(=O)C(C)C)C(=O)N2C
• InChI: InChI=1S/C23H22BrN3O2/c1-13(2)21(28)27-11-10-16-15-6-4-5-7-18(15)25-20(16)23(27)17-12-14(24)8-9-19(17)26(3)22(23)29/h4-9,12-13,25H,10-11H2,1-3H3
• InChIKey: LTRFGEZIQLMQOQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272475
• PubChem CID: 16406854

理论计算性质

• Acid pKa: 14.886022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8892365
• LogD (pH = 7.4): 3.8892365
• Log P: 3.8892365
• 摩尔折射率: 115.9131 cm^3
• 极化性: 45.310658 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 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