(1S,6R)-9-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 360660
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2[C@@H]3CNC(=O)C[C@H]2CC3)cc2c1OCO2
• InChI: InChI=1S/C16H20N2O4/c1-20-13-4-10(5-14-16(13)22-9-21-14)8-18-11-2-3-12(18)7-17-15(19)6-11/h4-5,11-12H,2-3,6-9H2,1H3,(H,17,19)/t11-,12+/m1/s1
• InChIKey: NSFRDBGSERCROJ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.889676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6203843
• LogD (pH = 7.4): 0.14581588
• Log P: 0.86574095
• Molar Refractivity: 79.2461 cm^3
• Polarizability: 31.35063 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -2.44
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3