5-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methoxyphenol

• ChemBase ID: 432573
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(c(cc1)OC)O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-26-22-10-8-18(11-21(22)25)12-23-13-19-7-9-20(16-23)24(15-19)14-17-5-3-2-4-6-17/h2-6,8,10-11,19-20,25H,7,9,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: FOQWDFWORYMZAH-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methoxyphenol
• IUPAC Traditional name: 5-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methoxyphenol
• Synonyms: 5-{[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.892352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5275635
• LogD (pH = 7.4): 2.2669578
• Log P: 3.3541071
• Molar Refractivity: 105.5289 cm^3
• Polarizability: 41.232407 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -2.93
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5