2-(4-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 728030
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OCCO)Cc1ccccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c26-12-13-27-23-10-7-20(8-11-23)14-24-15-21-6-9-22(18-24)25(17-21)16-19-4-2-1-3-5-19/h1-5,7-8,10-11,21-22,26H,6,9,12-18H2/t21-,22+/m0/s1
• InChIKey: XBDKOFGGVDTXJQ-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(4-{[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0068474747
• LogD (pH = 7.4): 2.1252022
• Log P: 3.208548
• Molar Refractivity: 109.8403 cm^3
• Polarizability: 43.092102 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.01
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7