(1S,5R)-6-{4-[(2-fluorophenyl)methoxy]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 379982
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)c2ccc(OCc3c(F)cccc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)OCc1ccccc1F
• InChI: InChI=1S/C22H25FN2O2/c1-24-12-16-6-9-19(14-24)25(13-16)22(26)17-7-10-20(11-8-17)27-15-18-4-2-3-5-21(18)23/h2-5,7-8,10-11,16,19H,6,9,12-15H2,1H3/t16-,19+/m0/s1
• InChIKey: YBQDGUTWXDQHBJ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{4-[(2-fluorophenyl)methoxy]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-{4-[(2-fluorophenyl)methoxy]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-{4-[(2-fluorobenzyl)oxy]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6468826
• LogD (pH = 7.4): 2.4161718
• Log P: 3.3979478
• Molar Refractivity: 104.0935 cm^3
• Polarizability: 39.71925 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -4.77
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4