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

• ChemBase ID: 127349
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: O=C1c2c(cc(O)cc2)[C@@]2(C([C@H]1N(CC2)CC1CC1)C)CC
• Canonical SMILES: CC[C@]12CCN([C@H](C1C)C(=O)c1c2cc(O)cc1)CC1CC1
• InChI: InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12?,17-,19+/m1/s1
• InChIKey: SEJUQQOPVAUETF-MKFRLIFGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36292-66-7
• PubChem SID: 162221670
• PubChem CID: 644273
• Chemspider ID: 559289
• Wikipedia Title: Ethylketazocine

CALCULATED PROPERTIES

• Acid pKa: 5.983684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9085686
• LogD (pH = 7.4): 2.482398
• Log P: 2.4667578
• Molar Refractivity: 87.8333 cm^3
• Polarizability: 34.26267 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true