N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[4-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase ID: 607712
• Molecular Formular: C17H21F3N4O2
• Molecular Mass: 370.3694496
• Monoisotopic Mass: 370.16166059
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(C(F)(F)F)ccn3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N4O2/c1-22(2)15(25)10-24-13-4-3-11(16(24)26)8-23(9-13)14-7-12(5-6-21-14)17(18,19)20/h5-7,11,13H,3-4,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: UNIQOWISXLYNBM-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[4-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[4-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• Synonyms: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.53281
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5732928
• LogD (pH = 7.4): 1.1918545
• Log P: 1.2119858
• Molar Refractivity: 89.8618 cm^3
• Polarizability: 33.010708 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.04
• LOG S: -2.79
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4