2-[(1S,5R)-3-(2-chloro-4-fluorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase ID: 829891
• Molecular Formular: C18H21ClFN3O3
• Molecular Mass: 381.8290432
• Monoisotopic Mass: 381.12554745
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(cc(cc3)F)Cl)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H21ClFN3O3/c1-21(2)16(24)10-23-13-5-3-11(17(23)25)8-22(9-13)18(26)14-6-4-12(20)7-15(14)19/h4,6-7,11,13H,3,5,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: PIIOGENQDQCGCN-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-(2-chloro-4-fluorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-(2-chloro-4-fluorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-3-(2-chloro-4-fluorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.532808
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8940473
• LogD (pH = 7.4): 0.89404744
• Log P: 0.89404744
• Molar Refractivity: 95.1959 cm^3
• Polarizability: 36.087383 Å^3
• Polar Surface Area: 60.93 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: 0.38
• LOG S: -2.31
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3