2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-(4-fluorophenyl)-2-oxoacetamide

• ChemBase ID: 608259
• Molecular Formular: C15H18FN3O2
• Molecular Mass: 291.3207232
• Monoisotopic Mass: 291.13830505
• SMILES: N1(C(=O)C(=O)Nc2ccc(F)cc2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H18FN3O2/c16-10-1-3-11(4-2-10)18-14(20)15(21)19-8-7-12-5-6-13(9-19)17-12/h1-4,12-13,17H,5-9H2,(H,18,20)/t12-,13+/m1/s1
• InChIKey: VKZWLZIKOLWBIP-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-(4-fluorophenyl)-2-oxoacetamide
• IUPAC Traditional name: 2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-(4-fluorophenyl)-2-oxoacetamide
• Synonyms: 2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-yl]-N-(4-fluorophenyl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.453636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.227663
• LogD (pH = 7.4): -1.7479775
• Log P: 0.7899342
• Molar Refractivity: 77.0501 cm^3
• Polarizability: 29.085115 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.39
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2