(1R,5S,8R)-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 653679
• Molecular Formular: C17H20F5N3O
• Molecular Mass: 377.352216
• Monoisotopic Mass: 377.15265338
• SMILES: N1(C(=O)Nc2cc(c(C(F)(F)F)cc2F)F)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cc(F)c(cc1F)C(F)(F)F)C
• InChI: InChI=1S/C17H20F5N3O/c1-24(2)15-9-3-4-10(15)8-25(7-9)16(26)23-14-6-12(18)11(5-13(14)19)17(20,21)22/h5-6,9-10,15H,3-4,7-8H2,1-2H3,(H,23,26)/t9-,10+,15+
• InChIKey: NPQPQXVYPRHUSQ-RTUWITSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8R)-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.204738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4535776
• LogD (pH = 7.4): 0.42535093
• Log P: 2.756665
• Molar Refractivity: 88.2793 cm^3
• Polarizability: 31.84415 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -4.48
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3