(1R,9R,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

• ChemBase ID: 130336
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: Oc1cc2[C@@]3(C)[C@@H](C)[C@H](N(CC3)C)Cc2cc1
• Canonical SMILES: CN1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C
• InChI: InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/t10-,14?,15+/m0/s1
• InChIKey: YGSVZRIZCHZUHB-KCVIPRPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-4-ol
• IUPAC Traditional name: metazocine
• Synonyms: Metazocine

Database IDs

• CAS Number: 3734-52-9
• PubChem SID: 162224615
• PubChem CID: 443404; 62518
• CHEMBL: 257661
• Chemspider ID: 56292
• Unique Ingredient Identifier: XD53YGT34W
• Wikipedia Title: Metazocine

CALCULATED PROPERTIES

• Log P: 1.5403954
• Molar Refractivity: 70.6811 cm^3
• Polarizability: 27.432604 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.591063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.26542172
• LogD (pH = 7.4): 1.141602

PROPERTIES

Pharmacology Properties

• Legal Status: US 2