3-carbamoyl-1-[2-(9H-fluoren-2-yl)-2-oxoethyl]pyridin-1-ium bromide

• ChemBase编号: 80148
• 分子式: C21H17BrN2O2
• 平均质量: 409.27588
• 单一同位素质量: 408.04733979
• SMILES: [n+]1(cccc(c1)C(=O)N)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
• Canonical SMILES: O=C(c1ccc2c(c1)Cc1c2cccc1)C[n+]1cccc(c1)C(=O)N.[Br-]
• InChI: InChI=1S/C21H16N2O2.BrH/c22-21(25)16-5-3-9-23(12-16)13-20(24)15-7-8-19-17(11-15)10-14-4-1-2-6-18(14)19;/h1-9,11-12H,10,13H2,(H-,22,25);1H
• InChIKey: CXBXLFNFEYEWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-carbamoyl-1-[2-(9H-fluoren-2-yl)-2-oxoethyl]pyridin-1-ium bromide
• IUPAC传统名: 3-carbamoyl-1-[2-(9H-fluoren-2-yl)-2-oxoethyl]pyridin-1-ium bromide
• 别名: 3-(aminocarbonyl)-1-[2-(9H-2-fluorenyl)-2-oxoethyl]pyridinium bromide

登记号

• MDL号: MFCD00231185
• PubChem SID: 162067268
• PubChem CID: 2775857

理论计算性质

• Acid pKa: 11.721531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3391585
• LogD (pH = 7.4): -1.3391403
• Log P: -1.3391588
• 摩尔折射率: 97.852 cm^3
• 极化性: 37.826885 Å^3
• 极化表面积: 64.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true