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

• ChemBase ID: 745989
• Molecular Formular: C19H22F2N2O2
• Molecular Mass: 348.3869864
• Monoisotopic Mass: 348.16493439
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)F)F)C1CCC1
• InChI: InChI=1S/C19H22F2N2O2/c20-16-7-5-14(8-17(16)21)19(25)23-10-12-4-6-15(23)11-22(9-12)18(24)13-2-1-3-13/h5,7-8,12-13,15H,1-4,6,9-11H2/t12-,15+/m0/s1
• InChIKey: HYMAKWWLTMCWIT-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4251056
• LogD (pH = 7.4): 2.425107
• Log P: 2.425107
• Molar Refractivity: 89.5055 cm^3
• Polarizability: 33.70511 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.85
• LOG S: -3.32
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2