(1S,6R)-9-{[4-(benzyloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 773604
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c24-21-12-18-8-9-19(13-22-21)23(18)14-16-6-10-20(11-7-16)25-15-17-4-2-1-3-5-17/h1-7,10-11,18-19H,8-9,12-15H2,(H,22,24)/t18-,19+/m1/s1
• InChIKey: BENFBOFHWNPZEJ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[4-(benzyloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{[4-(benzyloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[4-(benzyloxy)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20355718
• LogD (pH = 7.4): 1.4161083
• Log P: 2.9669807
• Molar Refractivity: 98.0918 cm^3
• Polarizability: 38.451275 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -4.49
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5