(1S,6R)-9-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 414440
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1oc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C15H18N4O2/c20-15-7-10-1-2-11(8-16-15)19(10)9-12-3-4-14(21-12)13-5-6-17-18-13/h3-6,10-11H,1-2,7-9H2,(H,16,20)(H,17,18)/t10-,11+/m1/s1
• InChIKey: MEZSHDPMJDXLIE-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.239362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8658218
• LogD (pH = 7.4): -1.2090018
• Log P: 0.023948438
• Molar Refractivity: 77.9855 cm^3
• Polarizability: 30.960245 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.33
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 3