2-(benzyloxy)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethan-1-one

• ChemBase ID: 676596
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(C(=O)COCc2ccccc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)COCc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c19-16(12-20-11-13-4-2-1-3-5-13)18-14-6-7-15(18)10-17-9-8-14/h1-5,14-15,17H,6-12H2/t14-,15+/m1/s1
• InChIKey: DVHQXHOZODAGMN-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethan-1-one
• IUPAC Traditional name: 2-(benzyloxy)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone
• Synonyms: (1S*,6R*)-9-[(benzyloxy)acetyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.73269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9105219
• LogD (pH = 7.4): -0.31321847
• Log P: 1.0167783
• Molar Refractivity: 77.8275 cm^3
• Polarizability: 30.70765 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.48
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4