10-(cyclobutylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

• ChemBase ID: 126668
• Molecular Formular: C21H31NO
• Molecular Mass: 313.47694
• Monoisotopic Mass: 313.24056462
• SMILES: Oc1ccc2c(c1)C1(C(C(N(CC1)CC1CCC1)C2)(C)C)CC
• Canonical SMILES: CCC12CCN(C(C2(C)C)Cc2c1cc(O)cc2)CC1CCC1
• InChI: InChI=1S/C21H31NO/c1-4-21-10-11-22(14-15-6-5-7-15)19(20(21,2)3)12-16-8-9-17(23)13-18(16)21/h8-9,13,15,19,23H,4-7,10-12,14H2,1-3H3
• InChIKey: IUUBFDSJJHOTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(cyclobutylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• IUPAC Traditional name: cogazocine
• Synonyms: Cogazocine

Database IDs

• CAS Number: 57653-29-9
• PubChem SID: 162220998
• PubChem CID: 198576
• Chemspider ID: 171872
• Unique Ingredient Identifier: 6GKB767I3M
• Wikipedia Title: Cogazocine

CALCULATED PROPERTIES

• Acid pKa: 7.5830197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7537489
• LogD (pH = 7.4): 3.1300886
• Log P: 3.5245645
• Molar Refractivity: 96.2232 cm^3
• Polarizability: 37.769253 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true