4-bromophenyl 1λ5,5λ5-diazabicyclo[3.2.2]nonane-1-carboxylate

• ChemBase ID: 129610
• Molecular Formular: C14H18BrN2O2
• Molecular Mass: 326.20892
• Monoisotopic Mass: 325.05516483
• SMILES: C1CN2CC[N]1(CCC2)C(=O)Oc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)OC(=O)[N]12CCCN(CC1)CC2
• InChI: InChI=1S/C14H18BrN2O2/c15-12-2-4-13(5-3-12)19-14(18)17-9-1-6-16(7-10-17)8-11-17/h2-5H,1,6-11H2
• InChIKey: HUICKPCABILWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromophenyl 1λ^5,5λ^5-diazabicyclo[3.2.2]nonane-1-carboxylate
• IUPAC Traditional name: 4-bromophenyl 1λ^5,5λ^5-diazabicyclo[3.2.2]nonane-1-carboxylate
• Synonyms: SSR-180,711

Database IDs

• PubChem SID: 162223900
• PubChem CID: 9928899; 71308276
• Wikipedia Title: SSR-180,711

CALCULATED PROPERTIES

• Acid pKa: 10.091221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1923048
• LogD (pH = 7.4): -3.2579522
• Log P: -4.067032
• Molar Refractivity: 101.1583 cm^3
• Polarizability: 31.594933 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true