2-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}oxy)-5-bromobenzaldehyde

• ChemBase编号: 84592
• 分子式: C20H19Br2NO2
• 平均质量: 465.17836
• 单一同位素质量: 462.97825285
• SMILES: N1(C2C(Oc3ccc(cc3C=O)Br)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: O=Cc1cc(Br)ccc1OC1CC2C(C1N(C2)Cc1ccccc1)Br
• InChI: InChI=1S/C20H19Br2NO2/c21-16-6-7-17(15(8-16)12-24)25-18-9-14-11-23(20(18)19(14)22)10-13-4-2-1-3-5-13/h1-8,12,14,18-20H,9-11H2
• InChIKey: BLLFLEXWBCJYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}oxy)-5-bromobenzaldehyde
• IUPAC传统名: 2-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}oxy)-5-bromobenzaldehyde
• 别名: 2-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]hept-6-yl)oxy]-5-bromobenzaldehyde

登记号

• MDL号: MFCD00277859
• PubChem SID: 162071708
• PubChem CID: 2782258

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5017965
• LogD (pH = 7.4): 4.831529
• Log P: 4.963459
• 摩尔折射率: 106.2783 cm^3
• 极化性: 40.922497 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true