N-ethyl-1-methyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

• ChemBase编号: 216582
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)NCC)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CCNC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H22N4O2/c1-3-23-21(28)26-13-12-15-14-8-4-6-10-17(14)24-19(15)22(26)16-9-5-7-11-18(16)25(2)20(22)27/h4-11,24H,3,12-13H2,1-2H3,(H,23,28)
• InChIKey: XJZAVAREIRAVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide
• IUPAC传统名: N-ethyl-1-methyl-2-oxo-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

登记号

• PubChem SID: 164272492
• PubChem CID: 16406865

理论计算性质

• Acid pKa: 14.703311
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1239002
• LogD (pH = 7.4): 2.1239002
• Log P: 2.1239002
• 摩尔折射率: 107.4109 cm^3
• 极化性: 41.928894 Å^3
• 极化表面积: 68.44 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