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

• ChemBase ID: 847256
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1([C@H]2CN(Cc3c(OCCO)cccc3)C[C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: OCCOc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-17(2)9-10-23-14-18-7-8-20(23)16-22(13-18)15-19-5-3-4-6-21(19)25-12-11-24/h3-6,9,18,20,24H,7-8,10-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: NSOWLHQSJHWXQQ-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0429767
• LogD (pH = 7.4): 1.1171671
• Log P: 2.8453212
• Molar Refractivity: 104.3459 cm^3
• Polarizability: 40.61664 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: 2.86
• LOG S: -3.15
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7