(1S,9S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

• ChemBase ID: 127313
• Molecular Formular: C17H25NO
• Molecular Mass: 259.3865
• Monoisotopic Mass: 259.19361443
• SMILES: Oc1ccc2c(c1)[C@@]1([C@H]([C@@H](N(CC1)C)C2)CC)CC
• Canonical SMILES: CC[C@H]1[C@@H]2Cc3c([C@@]1(CC)CCN2C)cc(cc3)O
• InChI: InChI=1S/C17H25NO/c1-4-14-16-10-12-6-7-13(19)11-15(12)17(14,5-2)8-9-18(16)3/h6-7,11,14,16,19H,4-5,8-10H2,1-3H3/t14-,16-,17-/m0/s1
• InChIKey: JYRBQCWXZNDERM-XIRDDKMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• IUPAC Traditional name: (1S,9S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• Synonyms: NIH-7856 ((±)-form)GPA-208 ((-)-form)GPA-2087 ((-)-form)NIH-8178 ((-)-form)FDA-0487 ((-)-form); Etazocine

Database IDs

• CAS Number: 34254-87-0
• PubChem SID: 162221634
• PubChem CID: 187767
• Chemspider ID: 163214
• Wikipedia Title: Etazocine

CALCULATED PROPERTIES

• Acid pKa: 7.5868673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6135878
• LogD (pH = 7.4): 2.0096252
• Log P: 2.406126
• Molar Refractivity: 79.8831 cm^3
• Polarizability: 31.123764 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Non-regulated