(1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2,4,6-trien-4-ol

• ChemBase ID: 127278
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: Oc1ccc2c(c1)[C@@]1(CCN(C[C@H](C2)C1)C)C
• Canonical SMILES: CN1CC[C@@]2(C[C@H](C1)Cc1c2cc(cc1)O)C
• InChI: InChI=1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3/t11-,15-/m1/s1
• InChIKey: ZOWQTJXNFTWSCS-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.0^2,^7]tetradeca-2,4,6-trien-4-ol
• IUPAC Traditional name: eptazocine
• Synonyms: Eptazocine

Database IDs

• CAS Number: 72522-13-5
• PubChem SID: 162221599
• PubChem CID: 3042090
• Chemspider ID: 2305268
• Unique Ingredient Identifier: 2208ZLI77S
• Wikipedia Title: Eptazocine

CALCULATED PROPERTIES

• Acid pKa: 9.774515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5943897
• LogD (pH = 7.4): 0.24844295
• Log P: 2.3048315
• Molar Refractivity: 70.9403 cm^3
• Polarizability: 27.433594 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only