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

• ChemBase ID: 125669
• Molecular Formular: C17H23NO
• Molecular Mass: 257.37062
• Monoisotopic Mass: 257.17796436
• SMILES: C[C@H]1[C@H]2Cc3c([C@@]1(CCN2CC=C)C)cc(cc3)O
• Canonical SMILES: C=CCN1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C
• InChI: InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16+,17+/m0/s1
• InChIKey: LGQCVMYAEFTEFN-JCURWCKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,13R)-1,13-dimethyl-10-(prop-2-en-1-yl)-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-4-ol
• IUPAC Traditional name: alazocine
• Synonyms: Alazocine

Database IDs

• CAS Number: 14198-28-8
• PubChem SID: 162220019
• PubChem CID: 3036246
• CHEMBL: 330376
• Chemspider ID: 2300306
• Wikipedia Title: Alazocine

CALCULATED PROPERTIES

• Acid pKa: 7.5873194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.50923854
• LogD (pH = 7.4): 1.9508189
• Log P: 2.346443
• Molar Refractivity: 79.8438 cm^3
• Polarizability: 30.888481 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled