2-[(1S,5R)-3-(5-chloro-3-fluoropyridin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase ID: 553585
• Molecular Formular: C16H20ClFN4O2
• Molecular Mass: 354.8070032
• Monoisotopic Mass: 354.1258818
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(cc3F)Cl)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Clc1cnc(c(c1)F)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C16H20ClFN4O2/c1-20(2)14(23)9-22-12-4-3-10(16(22)24)7-21(8-12)15-13(18)5-11(17)6-19-15/h5-6,10,12H,3-4,7-9H2,1-2H3/t10-,12+/m0/s1
• InChIKey: UHLQHZDQWSRETC-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-(5-chloro-3-fluoropyridin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-(5-chloro-3-fluoropyridin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-3-(5-chloro-3-fluoro-2-pyridinyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.53281
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0807325
• LogD (pH = 7.4): 1.0808821
• Log P: 1.080884
• Molar Refractivity: 88.9093 cm^3
• Polarizability: 33.48024 Å^3
• Polar Surface Area: 56.75 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: 0.6
• LOG S: -2.3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3