9-methoxy-N,N-dipropyl-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-amine

• ChemBase ID: 126045
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: COc1ccc2[nH]cc3CC(Cc1c23)N(CCC)CCC
• Canonical SMILES: CCCN(C1Cc2c[nH]c3c2c(C1)c(OC)cc3)CCC
• InChI: InChI=1S/C18H26N2O/c1-4-8-20(9-5-2)14-10-13-12-19-16-6-7-17(21-3)15(11-14)18(13)16/h6-7,12,14,19H,4-5,8-11H2,1-3H3
• InChIKey: BMZWFSGTPJUKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N,N-dipropyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),3,8(12),9-tetraen-6-amine
• IUPAC Traditional name: 9-methoxy-N,N-dipropyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),3,8(12),9-tetraen-6-amine
• Synonyms: Bay R 1531

Database IDs

• CAS Number: 98770-54-8
• PubChem SID: 162220386
• PubChem CID: 127153
• Chemspider ID: 112872
• Wikipedia Title: Bay_R_1531

CALCULATED PROPERTIES

• Acid pKa: 17.766523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51019764
• LogD (pH = 7.4): 0.9229354
• Log P: 4.002711
• Molar Refractivity: 88.4304 cm^3
• Polarizability: 35.328136 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true