5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile

• ChemBase ID: 125557
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: N#Cc1cc(cnc1)N1[C@H]2CNC[C@H]2C1
• Canonical SMILES: N#Cc1cncc(c1)N1C[C@H]2[C@@H]1CNC2
• InChI: InChI=1S/C11H12N4/c12-2-8-1-10(5-13-3-8)15-7-9-4-14-6-11(9)15/h1,3,5,9,11,14H,4,6-7H2/t9-,11-/m0/s1
• InChIKey: GPXAWLDGWSBLKM-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile
• Synonyms: A-366,833

Database IDs

• PubChem SID: 162219907
• PubChem CID: 9834234
• CHEMBL: 239931
• Chemspider ID: 8009955
• Wikipedia Title: A-366,833

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1058965
• LogD (pH = 7.4): -2.6510801
• Log P: 0.12581305
• Molar Refractivity: 57.0653 cm^3
• Polarizability: 21.67695 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true