1-[(1S,9R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one

• ChemBase ID: 130237
• Molecular Formular: C23H35NO2
• Molecular Mass: 357.5295
• Monoisotopic Mass: 357.26677937
• SMILES: O=C(CCC(C)C)CCC1([C@@H]2N(CC[C@]1(c1c(ccc(O)c1)C2)C)C)C
• Canonical SMILES: CC(CCC(=O)CCC1(C)[C@H]2Cc3c([C@]1(C)CCN2C)cc(cc3)O)C
• InChI: InChI=1S/C23H35NO2/c1-16(2)6-8-18(25)10-11-23(4)21-14-17-7-9-19(26)15-20(17)22(23,3)12-13-24(21)5/h7,9,15-16,21,26H,6,8,10-14H2,1-5H3/t21-,22+,23?/m1/s1
• InChIKey: JZFZEWWOIOYBTQ-AXWGZAFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,9R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one
• IUPAC Traditional name: 1-[(1S,9R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one
• Synonyms: Zenazocine

Database IDs

• CAS Number: 74559-85-6
• PubChem SID: 162224517
• PubChem CID: 9885108
• Chemspider ID: 8060782
• Wikipedia Title: Zenazocine

CALCULATED PROPERTIES

• Acid pKa: 7.561595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.116188
• LogD (pH = 7.4): 3.6488967
• Log P: 4.021652
• Molar Refractivity: 107.8752 cm^3
• Polarizability: 42.23873 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Non-regulated