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

• ChemBase ID: 127541
• Molecular Formular: C20H29NO
• Molecular Mass: 299.45036
• Monoisotopic Mass: 299.22491455
• SMILES: Oc1ccc2c(c1)C1(C(C(N(CC1)CC1CC1)C2)(C)C)CC
• Canonical SMILES: CCC12CCN(C(C2(C)C)Cc2c1cc(O)cc2)CC1CC1
• InChI: InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3
• InChIKey: AFZOCGNTFCGOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54063-47-7
• PubChem SID: 162221860
• PubChem CID: 219096
• Chemspider ID: 189916
• Wikipedia Title: Gemazocine

CALCULATED PROPERTIES

• Acid pKa: 7.5826874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.313638
• LogD (pH = 7.4): 2.694409
• Log P: 3.088648
• Molar Refractivity: 91.6222 cm^3
• Polarizability: 35.923397 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true