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

• ChemBase ID: 401611
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c1-27-21-11-16(8-10-20(21)23)12-24-13-17-7-9-19(24)15-25(14-17)22(26)18-5-3-2-4-6-18/h2-6,8,10-11,17,19H,7,9,12-15H2,1H3/t17-,19-/m1/s1
• InChIKey: JVFZZHCQJPVDCJ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5486788
• LogD (pH = 7.4): 3.1199691
• Log P: 3.3979478
• Molar Refractivity: 104.0935 cm^3
• Polarizability: 39.722374 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: 2.55
• LOG S: -4.06
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4