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

• ChemBase ID: 589267
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: N1(Cc2cc(OCc3ccc(F)cc3)c(cc2)OC)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1OCc1ccc(cc1)F)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C22H27FN2O2/c1-26-21-9-5-17(12-25-13-18-4-8-20(14-25)24-11-18)10-22(21)27-15-16-2-6-19(23)7-3-16/h2-3,5-7,9-10,18,20,24H,4,8,11-15H2,1H3/t18-,20-/m0/s1
• InChIKey: RZABBUMTKUENCN-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24055581
• LogD (pH = 7.4): 0.99443185
• Log P: 3.500633
• Molar Refractivity: 104.9329 cm^3
• Polarizability: 40.92704 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -3.92
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6