1-[(6R)-6-(dipropylamino)-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-9-yl]ethan-1-one

• ChemBase ID: 128143
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: CCCN(CCC)[C@H]1Cc2c[nH]c3c2c(c(cc3)C(=O)C)C1
• Canonical SMILES: CCCN([C@H]1Cc2c[nH]c3c2c(C1)c(cc3)C(=O)C)CCC
• InChI: InChI=1S/C19H26N2O/c1-4-8-21(9-5-2)15-10-14-12-20-18-7-6-16(13(3)22)17(11-15)19(14)18/h6-7,12,15,20H,4-5,8-11H2,1-3H3/t15-/m0/s1
• InChIKey: CKYZLYQSDNLGPT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6R)-6-(dipropylamino)-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),3,8(12),9-tetraen-9-yl]ethan-1-one
• IUPAC Traditional name: 1-[(6R)-6-(dipropylamino)-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),3,8(12),9-tetraen-9-yl]ethanone
• Synonyms: LY-293,284

Database IDs

• CAS Number: 141318-62-9
• PubChem SID: 162222457
• PubChem CID: 132345
• Wikipedia Title: LY-293,284

CALCULATED PROPERTIES

• Acid pKa: 15.967728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26301754
• LogD (pH = 7.4): 1.2134916
• Log P: 3.7180295
• Molar Refractivity: 92.37 cm^3
• Polarizability: 36.54516 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true