(1S,5R)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 458950
• Molecular Formular: C18H22F4N2O
• Molecular Mass: 358.3736928
• Monoisotopic Mass: 358.16682621
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(c(C(F)(F)F)cc1)F)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C18H22F4N2O/c1-2-7-24-14-5-4-13(17(24)25)10-23(11-14)9-12-3-6-15(16(19)8-12)18(20,21)22/h3,6,8,13-14H,2,4-5,7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: JCFMBHMTCVPELU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[3-fluoro-4-(trifluoromethyl)benzyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2269497
• LogD (pH = 7.4): 2.9723554
• Log P: 3.5721931
• Molar Refractivity: 87.6081 cm^3
• Polarizability: 32.657543 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -4.61
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5