(1R,5S,8S)-3-[(2-chloro-6-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase ID: 724834
• Molecular Formular: C15H19ClFNO
• Molecular Mass: 283.7688632
• Monoisotopic Mass: 283.11392013
• SMILES: c1(CN2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)c(F)cccc1Cl
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C15H19ClFNO/c1-19-15-10-5-6-11(15)8-18(7-10)9-12-13(16)3-2-4-14(12)17/h2-4,10-11,15H,5-9H2,1H3/t10-,11+,15+
• InChIKey: OJTGUOTYKIOUHV-HBYGRHMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-[(2-chloro-6-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S,8S)-3-[(2-chloro-6-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• Synonyms: (8-syn)-3-(2-chloro-6-fluorobenzyl)-8-methoxy-3-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4602126
• LogD (pH = 7.4): 2.2342095
• Log P: 3.1174965
• Molar Refractivity: 75.128 cm^3
• Polarizability: 29.204678 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.57
• LOG S: -2.46
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3