(1S,6R)-9-[5-(trifluoromethyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 469028
• Molecular Formular: C13H14F3N3O
• Molecular Mass: 285.2649696
• Monoisotopic Mass: 285.10889674
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O/c14-13(15,16)8-1-4-11(17-6-8)19-9-2-3-10(19)7-18-12(20)5-9/h1,4,6,9-10H,2-3,5,7H2,(H,18,20)/t9-,10+/m1/s1
• InChIKey: MRNWVFMALKAGDJ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[5-(trifluoromethyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[5-(trifluoromethyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[5-(trifluoromethyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.656572
• LogD (pH = 7.4): 1.8188995
• Log P: 1.8214594
• Molar Refractivity: 67.0322 cm^3
• Polarizability: 24.436556 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.79
• LOG S: -2.81
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1