2-benzyl-7-bromo-6-[(3,4-dimethoxyphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 84590
• 分子式: C21H24BrNO2S
• 平均质量: 434.38976
• 单一同位素质量: 433.07111201
• SMILES: N1(C2C(Sc3cc(c(cc3)OC)OC)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)SC1CC2C(C1N(C2)Cc1ccccc1)Br
• InChI: InChI=1S/C21H24BrNO2S/c1-24-17-9-8-16(11-18(17)25-2)26-19-10-15-13-23(21(19)20(15)22)12-14-6-4-3-5-7-14/h3-9,11,15,19-21H,10,12-13H2,1-2H3
• InChIKey: IONBJZXZEQWLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-7-bromo-6-[(3,4-dimethoxyphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-benzyl-7-bromo-6-[(3,4-dimethoxyphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane
• 别名: 2-benzyl-7-bromo-6-[(3,4-dimethoxyphenyl)thio]-2-azabicyclo[2.2.1]heptane

登记号

• MDL号: MFCD00831666
• PubChem SID: 162071706
• PubChem CID: 2782255

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3262606
• LogD (pH = 7.4): 4.07084
• Log P: 4.66724
• 摩尔折射率: 111.469 cm^3
• 极化性: 43.549473 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true