N-[4-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}oxy)phenyl]acetamide

• ChemBase编号: 84593
• 分子式: C21H23BrN2O2
• 平均质量: 415.32352
• 单一同位素质量: 414.09428999
• SMILES: N1(C2C(Oc3ccc(cc3)NC(=O)C)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OC1CC2C(C1N(C2)Cc1ccccc1)Br
• InChI: InChI=1S/C21H23BrN2O2/c1-14(25)23-17-7-9-18(10-8-17)26-19-11-16-13-24(21(19)20(16)22)12-15-5-3-2-4-6-15/h2-10,16,19-21H,11-13H2,1H3,(H,23,25)
• InChIKey: VXNDOXHKVDFNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}oxy)phenyl]acetamide
• IUPAC传统名: N-[4-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}oxy)phenyl]acetamide
• 别名: N1-{4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]hept-6-yl)oxy]phenyl}acetamide

登记号

• MDL号: MFCD00277853
• PubChem SID: 162071709
• PubChem CID: 2782259

理论计算性质

• Acid pKa: 14.962446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4268309
• LogD (pH = 7.4): 3.161336
• Log P: 3.7199144
• 摩尔折射率: 106.9345 cm^3
• 极化性: 41.041706 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true