(1S,5R)-3-benzyl-6-(4,4,4-trifluorobutyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 659338
• Molecular Formular: C18H25F3N2
• Molecular Mass: 326.3997096
• Monoisotopic Mass: 326.19698347
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCCC(F)(F)F)Cc1ccccc1
• Canonical SMILES: FC(CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)(F)F
• InChI: InChI=1S/C18H25F3N2/c19-18(20,21)9-4-10-23-13-16-7-8-17(23)14-22(12-16)11-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2/t16-,17+/m0/s1
• InChIKey: MGHDXSPCANXOQQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-(4,4,4-trifluorobutyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-(4,4,4-trifluorobutyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-(4,4,4-trifluorobutyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15960962
• LogD (pH = 7.4): 2.421322
• Log P: 3.8459089
• Molar Refractivity: 87.1291 cm^3
• Polarizability: 33.133183 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.32
• LOG S: -3.41
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6