(1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 451487
• Molecular Formular: C17H24F2N4O2
• Molecular Mass: 354.3948664
• Monoisotopic Mass: 354.18673247
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H24F2N4O2/c18-17(19)23-6-3-15(20-23)16(24)22-10-12-1-2-14(22)11-21(9-12)13-4-7-25-8-5-13/h3,6,12-14,17H,1-2,4-5,7-11H2/t12-,14+/m0/s1
• InChIKey: GHCWPUKEDFLSJA-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8813115
• LogD (pH = 7.4): -0.36686912
• Log P: 1.3900987
• Molar Refractivity: 99.8171 cm^3
• Polarizability: 33.51244 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -2.85
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3