2-benzyl-7-bromo-6-[(4-chloro-2,5-dimethylphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 84586
• 分子式: C21H23BrClNS
• 平均质量: 436.83602
• 单一同位素质量: 435.04231042
• SMILES: N1(C2C(Sc3cc(c(cc3C)Cl)C)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: BrC1C2CN(C1C(C2)Sc1cc(C)c(cc1C)Cl)Cc1ccccc1
• InChI: InChI=1S/C21H23BrClNS/c1-13-9-18(14(2)8-17(13)23)25-19-10-16-12-24(21(19)20(16)22)11-15-6-4-3-5-7-15/h3-9,16,19-21H,10-12H2,1-2H3
• InChIKey: UQFWYIQBXGFENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-7-bromo-6-[(4-chloro-2,5-dimethylphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-benzyl-7-bromo-6-[(4-chloro-2,5-dimethylphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane
• 别名: 2-benzyl-7-bromo-6-[(4-chloro-2,5-dimethylphenyl)thio]-2-azabicyclo[2.2.1]heptane

登记号

• MDL号: MFCD00831662
• PubChem SID: 162071702
• PubChem CID: 2782251

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.210458
• LogD (pH = 7.4): 5.965925
• Log P: 6.61347
• 摩尔折射率: 113.4298 cm^3
• 极化性: 43.892406 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false