(1S,5R)-N-(3,4-difluorophenyl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 619505
• Molecular Formular: C15H17F2N3O2
• Molecular Mass: 309.3111864
• Monoisotopic Mass: 309.12888324
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3cc(c(cc3)F)F)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H17F2N3O2/c1-19-11-4-2-9(14(19)21)7-20(8-11)15(22)18-10-3-5-12(16)13(17)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,22)/t9-,11+/m0/s1
• InChIKey: ZSUGEFHTFXTNNH-GXSJLCMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(3,4-difluorophenyl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(3,4-difluorophenyl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-N-(3,4-difluorophenyl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.145245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3678364
• LogD (pH = 7.4): 1.3678356
• Log P: 1.3678364
• Molar Refractivity: 77.3686 cm^3
• Polarizability: 28.48117 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.08
• LOG S: -2.38
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1