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

• ChemBase编号: 215968
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)NCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C31C(=O)Nc1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H20N4O2/c1-2-22-20(27)25-12-11-14-13-7-3-5-9-16(13)23-18(14)21(25)15-8-4-6-10-17(15)24-19(21)26/h3-10,23H,2,11-12H2,1H3,(H,22,27)(H,24,26)
• InChIKey: FBMOLVYEYCDBGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271878
• PubChem CID: 16406461

理论计算性质

• Acid pKa: 12.270225
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.259834
• LogD (pH = 7.4): 2.2598286
• Log P: 2.259834
• 摩尔折射率: 104.295 cm^3
• 极化性: 40.086075 Å^3
• 极化表面积: 77.23 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