(1R,5R)-6-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 441203
• Molecular Formular: C18H23F4N3O
• Molecular Mass: 373.3883328
• Monoisotopic Mass: 373.17772525
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)F)C(F)(F)F)N(C)C
• InChI: InChI=1S/C18H23F4N3O/c1-23(2)17(26)25-10-13-3-5-14(11-25)24(9-13)8-12-4-6-15(16(19)7-12)18(20,21)22/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: MWZDKUGFWSFCAG-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[3-fluoro-4-(trifluoromethyl)benzyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78065634
• LogD (pH = 7.4): 2.3828976
• Log P: 2.6930997
• Molar Refractivity: 91.4036 cm^3
• Polarizability: 33.82562 Å^3
• Polar Surface Area: 26.79 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: 3.02
• LOG S: -4.5
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3