1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 452444
• Molecular Formular: C17H21F3N2O
• Molecular Mass: 326.3566496
• Monoisotopic Mass: 326.16059796
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O/c1-21-9-13-5-6-15(11-21)22(10-13)16(23)8-12-3-2-4-14(7-12)17(18,19)20/h2-4,7,13,15H,5-6,8-11H2,1H3/t13-,15+/m0/s1
• InChIKey: VICJBHAKGFNMOZ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• Synonyms: (1S*,5R*)-3-methyl-6-{[3-(trifluoromethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.35468364
• LogD (pH = 7.4): 1.3908206
• Log P: 2.5464578
• Molar Refractivity: 82.8264 cm^3
• Polarizability: 31.051235 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.71
• LOG S: -3.89
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3