N-{1-azabicyclo[2.2.2]octan-3-yl}-2-(1-methyl-1H-indol-3-yl)-2-oxoacetamide

• ChemBase编号: 129310
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12ccccc1n(C)cc2C(=O)C(=O)NC1CN2CCC1CC2
• Canonical SMILES: O=C(C(=O)c1cn(c2c1cccc2)C)NC1CN2CCC1CC2
• InChI: InChI=1S/C18H21N3O2/c1-20-10-14(13-4-2-3-5-16(13)20)17(22)18(23)19-15-11-21-8-6-12(15)7-9-21/h2-5,10,12,15H,6-9,11H2,1H3,(H,19,23)
• InChIKey: ZNAPADWWBWFMCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-2-(1-methyl-1H-indol-3-yl)-2-oxoacetamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-2-(1-methylindol-3-yl)-2-oxoacetamide
• 别名: RS-56812

登记号

• CAS号: 143137-35-3
• PubChem SID: 162223604
• PubChem CID: 6604789; 3950263
• 维基百科标题: RS-56812

理论计算性质

• Acid pKa: 12.743105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0088157775
• LogD (pH = 7.4): 1.4319878
• Log P: 1.6053079
• 摩尔折射率: 88.9281 cm^3
• 极化性: 35.20335 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true