(1S,5R)-6-[(3-fluoro-2-methylphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 471561
• Molecular Formular: C16H23FN2
• Molecular Mass: 262.3656232
• Monoisotopic Mass: 262.18452697
• SMILES: N1(Cc2c(c(F)ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1C)F
• InChI: InChI=1S/C16H23FN2/c1-12-14(4-3-5-16(12)17)10-19-9-13-6-7-15(19)11-18(2)8-13/h3-5,13,15H,6-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: PUGWTLWOMKPPEA-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(3-fluoro-2-methylphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(3-fluoro-2-methylphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-fluoro-2-methylbenzyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8884351
• LogD (pH = 7.4): 0.78962934
• Log P: 2.9879715
• Molar Refractivity: 77.7298 cm^3
• Polarizability: 29.911154 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.6
• LOG S: -2.33
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2