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

• ChemBase ID: 823318
• Molecular Formular: C17H21F3N2O
• Molecular Mass: 326.3566496
• Monoisotopic Mass: 326.16059796
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O/c1-12(23)21-9-14-5-6-16(11-21)22(10-14)8-13-3-2-4-15(7-13)17(18,19)20/h2-4,7,14,16H,5-6,8-11H2,1H3/t14-,16+/m0/s1
• InChIKey: VNKNVASYIRWGHE-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.58029974
• LogD (pH = 7.4): 2.155155
• Log P: 2.4365911
• Molar Refractivity: 82.7171 cm^3
• Polarizability: 31.050386 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: 2.48
• LOG S: -3.7
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3