10-(but-3-yn-1-yl)-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-1,4-diol

• ChemBase ID: 126289
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: Oc1ccc2c(c1)C1(O)C(C(N(CC1)CCC#C)C2)(C)C
• Canonical SMILES: C#CCCN1CCC2(C(C1Cc1c2cc(cc1)O)(C)C)O
• InChI: InChI=1S/C18H23NO2/c1-4-5-9-19-10-8-18(21)15-12-14(20)7-6-13(15)11-16(19)17(18,2)3/h1,6-7,12,16,20-21H,5,8-11H2,2-3H3
• InChIKey: YEFFVIUQXXNVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(but-3-yn-1-yl)-13,13-dimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-1,4-diol
• IUPAC Traditional name: 10-(but-3-yn-1-yl)-13,13-dimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-1,4-diol
• Synonyms: Butinazocine

Database IDs

• CAS Number: 93821-75-1
• PubChem SID: 162220628
• PubChem CID: 189903
• Chemspider ID: 164930
• Wikipedia Title: Butinazocine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2746535
• LogD (pH = 7.4): 0.9797
• Log P: 1.1038425
• Molar Refractivity: 84.2698 cm^3
• Polarizability: 32.538902 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.9426365