2-(3-{[(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: 500961
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(OCCO)ccc1)CC=C(C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-17(2)8-9-23-15-19-6-7-20(23)16-22(14-19)13-18-4-3-5-21(12-18)25-11-10-24/h3-5,8,12,19-20,24H,6-7,9-11,13-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: BVMRPTWHRHOEMU-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(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-(3-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(3-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-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): -0.53130203
• LogD (pH = 7.4): 1.6355913
• Log P: 2.8453212
• Molar Refractivity: 104.3459 cm^3
• Polarizability: 40.61642 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