(1R,5S)-3-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 690851
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C1(=O)[C@H]2CN(Cc3oc4c(c3)cccc4)C[C@@H](N1)CC2
• Canonical SMILES: O=C1N[C@H]2CC[C@@H]1CN(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C16H18N2O2/c19-16-12-5-6-13(17-16)9-18(8-12)10-14-7-11-3-1-2-4-15(11)20-14/h1-4,7,12-13H,5-6,8-10H2,(H,17,19)/t12-,13+/m1/s1
• InChIKey: FESYKBMUTYZXPG-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-3-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-3-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6106994
• LogD (pH = 7.4): 0.03290699
• Log P: 1.5277607
• Molar Refractivity: 75.9673 cm^3
• Polarizability: 30.71653 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.0
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2