(1S,5R)-3-benzyl-6-[(4-fluoro-2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 449124
• Molecular Formular: C22H27FN2
• Molecular Mass: 338.4615832
• Monoisotopic Mass: 338.21582709
• SMILES: N1(Cc2c(cc(cc2)F)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H27FN2/c1-17-11-21(23)9-8-20(17)15-25-14-19-7-10-22(25)16-24(13-19)12-18-5-3-2-4-6-18/h2-6,8-9,11,19,22H,7,10,12-16H2,1H3/t19-,22+/m0/s1
• InChIKey: RVWWFSQTMTUHRX-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-[(4-fluoro-2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-[(4-fluoro-2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-(4-fluoro-2-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5545888
• LogD (pH = 7.4): 3.6227052
• Log P: 4.712445
• Molar Refractivity: 102.3424 cm^3
• Polarizability: 39.523323 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.08
• LOG S: -4.14
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4