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

• ChemBase ID: 678602
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)c2cc(OCc3cc(F)ccc3)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)OCc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O2/c1-24-12-17-8-9-20(14-24)25(13-17)22(26)18-5-3-7-21(11-18)27-15-16-4-2-6-19(23)10-16/h2-7,10-11,17,20H,8-9,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: GSKHHCXOPLAHKT-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{3-[(3-fluorophenyl)methoxy]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-{3-[(3-fluorophenyl)methoxy]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-{3-[(3-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): 0.66777134
• LogD (pH = 7.4): 2.4387145
• Log P: 3.3979478
• Molar Refractivity: 104.0935 cm^3
• Polarizability: 39.72003 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: 3.42
• LOG S: -4.81
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4