2-[(1S,5R)-6-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 512249
• Molecular Formular: C18H23F2N3O2
• Molecular Mass: 351.3909264
• Monoisotopic Mass: 351.17583343
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N3O2/c1-21(2)17(24)11-22-8-12-3-5-14(10-22)23(9-12)18(25)13-4-6-15(19)16(20)7-13/h4,6-7,12,14H,3,5,8-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: WENJSEDQWZHLKE-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-6-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6794759
• LogD (pH = 7.4): 0.85041046
• Log P: 1.0922407
• Molar Refractivity: 90.9343 cm^3
• Polarizability: 34.117718 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.87
• LOG S: -2.5
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3