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

• ChemBase编号: 216967
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)C(C)C)C(=O)N(c1c2cccc1)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)N1CCc2c(C31c1ccccc1N(C3=O)C(=O)C(C)C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C26H27N3O3/c1-15(2)23(30)28-14-13-18-17-9-5-7-11-20(17)27-22(18)26(28)19-10-6-8-12-21(19)29(25(26)32)24(31)16(3)4/h5-12,15-16,27H,13-14H2,1-4H3
• InChIKey: QJSDQZVKVDCCOI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272877
• PubChem CID: 16407119

理论计算性质

• Acid pKa: 14.885697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.128938
• LogD (pH = 7.4): 4.128938
• Log P: 4.128938
• 摩尔折射率: 122.1609 cm^3
• 极化性: 48.227245 Å^3
• 极化表面积: 73.48 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