(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane dihydrobromide

• ChemBase编号: 271011
• 分子式: C6H14Br2N2
• 平均质量: 273.99676
• 单一同位素质量: 271.95237246
• SMILES: N1([C@@H]2C[C@@H](NC2)C1)C.Br.Br
• Canonical SMILES: CN1C[C@H]2C[C@@H]1CN2.Br.Br
• InChI: InChI=1S/C6H12N2.2BrH/c1-8-4-5-2-6(8)3-7-5;;/h5-7H,2-4H2,1H3;2*1H/t5-,6-;;/m1../s1
• InChIKey: WLUAJCSMROZCDP-BNTLRKBRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane dihydrobromide
• IUPAC传统名: (1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane dihydrobromide
• 别名: (1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane dihydrobromide

登记号

• MDL号: MFCD08282791
• PubChem SID: 164326921
• PubChem CID: 15629281

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.5650754
• LogD (pH = 7.4): -2.9038303
• Log P: -0.33778995
• 摩尔折射率: 32.9803 cm^3
• 极化性: 13.381781 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.285

产品相关信息

• 纯度: 95%