(1S,5R)-6-methyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 571140
• Molecular Formular: C16H18F3N3O2
• Molecular Mass: 341.3282296
• Monoisotopic Mass: 341.13511149
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3c(C(F)(F)F)cccc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c1-21-11-7-6-10(14(21)23)8-22(9-11)15(24)20-13-5-3-2-4-12(13)16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,20,24)/t10-,11+/m0/s1
• InChIKey: NHESCYRJICINBU-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-methyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-6-methyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-6-methyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.143528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9602808
• LogD (pH = 7.4): 1.9602735
• Log P: 1.960281
• Molar Refractivity: 82.9095 cm^3
• Polarizability: 30.19164 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.81
• LOG S: -3.23
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2