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

• ChemBase ID: 759136
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C17H26N2O2/c1-18-10-15-2-5-16(13-18)19(12-15)11-14-3-6-17(7-4-14)21-9-8-20/h3-4,6-7,15-16,20H,2,5,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: RZYIXOFWCHKFDC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4618545
• LogD (pH = 7.4): -0.7303867
• Log P: 1.4840751
• Molar Refractivity: 85.2277 cm^3
• Polarizability: 33.47654 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: 1.03
• LOG S: -1.19
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5