1-[(1R,9S,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-one

• ChemBase ID: 129946
• Molecular Formular: C23H35NO2
• Molecular Mass: 357.5295
• Monoisotopic Mass: 357.26677937
• SMILES: O=C(CCCCC)CC[C@@]1([C@H]2N(CC[C@@]1(c1c(ccc(O)c1)C2)C)C)C
• Canonical SMILES: CCCCCC(=O)CC[C@]1(C)[C@@H]2Cc3c([C@@]1(C)CCN2C)cc(cc3)O
• InChI: InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22+,23+/m0/s1
• InChIKey: UDNUCVYCLQJJBY-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,9S,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-13-yl]octan-3-one
• IUPAC Traditional name: tonazocine
• Synonyms: Tonazocine

Database IDs

• CAS Number: 71461-18-2
• PubChem SID: 162224232
• PubChem CID: 72177
• Chemspider ID: 65150
• Unique Ingredient Identifier: J356A16LLK
• Wikipedia Title: Tonazocine

CALCULATED PROPERTIES

• Log P: 4.179202
• Molar Refractivity: 107.9276 cm^3
• Polarizability: 42.23873 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 7.561595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2737377
• LogD (pH = 7.4): 3.8064463

PROPERTIES

Pharmacology Properties

• Legal Status: Non-regulated