(1S,6R)-9-{[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 606416
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: S(=O)(=O)(c1oc(c2oncc2)cc1)N1[C@H]2CC[C@@H]1CCNC2
• Canonical SMILES: O=S(=O)(N1[C@H]2CCNC[C@@H]1CC2)c1ccc(o1)c1ccno1
• InChI: InChI=1S/C14H17N3O4S/c18-22(19,17-10-1-2-11(17)9-15-7-5-10)14-4-3-12(20-14)13-6-8-16-21-13/h3-4,6,8,10-11,15H,1-2,5,7,9H2/t10-,11+/m1/s1
• InChIKey: HAAFPLARDJJYGM-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-[5-(1,2-oxazol-5-yl)furan-2-ylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-[(5-isoxazol-5-yl-2-furyl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4243388
• LogD (pH = 7.4): -0.69440097
• Log P: 0.15730125
• Molar Refractivity: 78.6114 cm^3
• Polarizability: 32.444267 Å^3
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.08
• LOG S: -1.47
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 2