(1S,9R)-1,13,13-trimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

• ChemBase ID: 127775
• Molecular Formular: C20H29NO
• Molecular Mass: 299.45036
• Monoisotopic Mass: 299.22491455
• SMILES: CC(=CCN1CC[C@]2(c3cc(ccc3C[C@@H]1C2(C)C)O)C)C
• Canonical SMILES: CC(=CCN1CC[C@@]2(C([C@H]1Cc1c2cc(cc1)O)(C)C)C)C
• InChI: InChI=1S/C20H29NO/c1-14(2)8-10-21-11-9-20(5)17-13-16(22)7-6-15(17)12-18(21)19(20,3)4/h6-8,13,18,22H,9-12H2,1-5H3/t18-,20+/m1/s1
• InChIKey: CFUQBFQTFMOZBK-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-1,13,13-trimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• IUPAC Traditional name: (1S,9R)-1,13,13-trimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• Synonyms: Ibazocine

Database IDs

• CAS Number: 57653-28-8
• PubChem SID: 162222093
• PubChem CID: 71308221; 216286
• Chemspider ID: 27470962
• Wikipedia Title: Ibazocine

CALCULATED PROPERTIES

• Acid pKa: 7.5838356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4922115
• LogD (pH = 7.4): 2.9125416
• Log P: 3.3067539
• Molar Refractivity: 94.1974 cm^3
• Polarizability: 36.42704 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true