(1S,6R)-N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase ID: 446286
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C16H20FN3O2/c17-12-3-1-11(2-4-12)7-8-18-16(22)20-13-5-6-14(20)10-19-15(21)9-13/h1-4,13-14H,5-10H2,(H,18,22)(H,19,21)/t13-,14+/m1/s1
• InChIKey: WFSOZDAFGUUHIY-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC Traditional name: (1S,6R)-N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• Synonyms: (1S*,6R*)-N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.073463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9485666
• LogD (pH = 7.4): 0.9485667
• Log P: 0.94856673
• Molar Refractivity: 79.832 cm^3
• Polarizability: 30.552872 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.57
• LOG S: -2.77
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3