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

• ChemBase ID: 727873
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)CC1=CCCCC1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)CC1=CCCCC1
• InChI: InChI=1S/C15H24N2O/c18-15(10-12-4-2-1-3-5-12)17-13-6-7-14(17)11-16-9-8-13/h4,13-14,16H,1-3,5-11H2/t13-,14+/m1/s1
• InChIKey: WXYVINYNSHQFOF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5643775
• LogD (pH = 7.4): 0.032903608
• Log P: 1.362951
• Molar Refractivity: 73.3888 cm^3
• Polarizability: 28.66547 Å^3
• Polar Surface Area: 32.34 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: 1.61
• LOG S: -2.38
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2