(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

• ChemBase ID: 127977
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: O=C1c2c(cc(O)cc2)[C@]2([C@H]([C@@H]1N(CC2)CC1CC1)C)C
• Canonical SMILES: Oc1ccc2c(c1)[C@]1(C)CCN([C@H](C2=O)[C@@H]1C)CC1CC1
• InChI: InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11-,16-,18+/m0/s1
• InChIKey: HQBZLVPZOGIAIQ-SDDDUWNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-8-one
• IUPAC Traditional name: ketazocine
• Synonyms: Ketazocine

Database IDs

• CAS Number: 36292-69-0
• PubChem SID: 162222293
• PubChem CID: 3054741
• Chemspider ID: 2316328
• KEGG ID: D04649
• Unique Ingredient Identifier: 6IO4IG518S
• Wikipedia Title: Ketazocine

CALCULATED PROPERTIES

• Acid pKa: 5.9874716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4315883
• LogD (pH = 7.4): 2.0093405
• Log P: 1.9925607
• Molar Refractivity: 83.2323 cm^3
• Polarizability: 32.419235 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

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