1-azabicyclo[2.2.2]octane-3-carbonimidoyl cyanide

• ChemBase ID: 129351
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: C1CC2CCN1CC2/C(=N/OC)/C#N
• Canonical SMILES: CO/N=C(/C1CN2CCC1CC2)\C#N
• InChI: InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3
• InChIKey: IQWCBYSUUOFOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octane-3-carbonimidoyl cyanide
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octane-3-carbonimidoyl cyanide
• Synonyms: Sabcomeline

Database IDs

• CAS Number: 159912-58-0
• PubChem SID: 162223645
• PubChem CID: 9816018; 9577995
• CHEMBL: 134641
• Chemspider ID: 7852359
• IUPHAR ligand ID: 306
• Unique Ingredient Identifier: P8P92V596C
• Wikipedia Title: Sabcomeline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2659009
• LogD (pH = 7.4): 0.48907027
• Log P: 1.1339495
• Molar Refractivity: 53.6623 cm^3
• Polarizability: 20.489714 Å^3
• Polar Surface Area: 48.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Never marketed