(1S,5R)-6-(3-fluorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 486180
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)c2cc(F)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O2/c1-27-21-9-6-16(7-10-21)12-24-13-17-5-8-20(15-24)25(14-17)22(26)18-3-2-4-19(23)11-18/h2-4,6-7,9-11,17,20H,5,8,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: PLLYNZUHARUCDZ-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-fluorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-fluorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-fluorobenzoyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95819974
• LogD (pH = 7.4): 2.718963
• Log P: 3.3979478
• Molar Refractivity: 104.0935 cm^3
• Polarizability: 39.722176 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: 2.8
• LOG S: -4.28
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4