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

• ChemBase ID: 84590
• Molecular Formular: C21H24BrNO2S
• Molecular Mass: 434.38976
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-7-bromo-6-[(3,4-dimethoxyphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-benzyl-7-bromo-6-[(3,4-dimethoxyphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: 2-benzyl-7-bromo-6-[(3,4-dimethoxyphenyl)thio]-2-azabicyclo[2.2.1]heptane

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3262606
• LogD (pH = 7.4): 4.07084
• Log P: 4.66724
• Molar Refractivity: 111.469 cm^3
• Polarizability: 43.549473 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true