(1S,6R)-9-(3-fluoropyridin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 705933
• Molecular Formular: C12H14FN3O
• Molecular Mass: 235.2574632
• Monoisotopic Mass: 235.1120903
• SMILES: N1(c2ncccc2F)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ncccc1F
• InChI: InChI=1S/C12H14FN3O/c13-10-2-1-5-14-12(10)16-8-3-4-9(16)7-15-11(17)6-8/h1-2,5,8-9H,3-4,6-7H2,(H,15,17)/t8-,9+/m1/s1
• InChIKey: IMJVLCIHZLVYBB-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.330952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0721219
• LogD (pH = 7.4): 1.0861306
• Log P: 1.0863129
• Molar Refractivity: 61.2749 cm^3
• Polarizability: 22.935003 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.99
• LOG S: -1.76
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1