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

• ChemBase ID: 777299
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Cc1ccncc1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Cc1ccncc1
• InChI: InChI=1S/C14H19N3O/c18-14(9-11-3-6-15-7-4-11)17-12-1-2-13(17)10-16-8-5-12/h3-4,6-7,12-13,16H,1-2,5,8-10H2/t12-,13+/m1/s1
• InChIKey: NKLISALZKHSCGS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9575574
• LogD (pH = 7.4): -1.2486373
• Log P: 0.08309418
• Molar Refractivity: 69.3265 cm^3
• Polarizability: 27.276342 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: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -0.68
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2