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

• ChemBase ID: 343291
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cc1ccccn1
• InChI: InChI=1S/C14H17N3O2/c18-13-8-11-4-5-12(9-16-13)17(11)14(19)7-10-3-1-2-6-15-10/h1-3,6,11-12H,4-5,7-9H2,(H,16,18)/t11-,12+/m1/s1
• InChIKey: WJJFOTDJGCUIFJ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.109105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12211715
• LogD (pH = 7.4): -0.09523693
• Log P: -0.09488232
• Molar Refractivity: 68.8676 cm^3
• Polarizability: 26.980541 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.52
• LOG S: -0.24
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2