17-(cyclopropylmethyl)-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

• ChemBase ID: 129153
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: c1cc2c(cc1O)C13CCN(C(C2)C1CCOC3)CC1CC1
• Canonical SMILES: Oc1ccc2c(c1)C13COCCC3C(C2)N(CC1)CC1CC1
• InChI: InChI=1S/C19H25NO2/c21-15-4-3-14-9-18-16-5-8-22-12-19(16,17(14)10-15)6-7-20(18)11-13-1-2-13/h3-4,10,13,16,18,21H,1-2,5-9,11-12H2
• InChIKey: USEITRSTDJBLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-(cyclopropylmethyl)-13-oxa-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-ol
• IUPAC Traditional name: proxorphan
• Synonyms: Proxorphan

Database IDs

• CAS Number: 69815-38-9
• PubChem SID: 162223450
• PubChem CID: 13559474
• Chemspider ID: 21476727
• Unique Ingredient Identifier: TFE8T279QV
• Wikipedia Title: Proxorphan

CALCULATED PROPERTIES

• Acid pKa: 9.884986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89107645
• LogD (pH = 7.4): -0.26255125
• Log P: 1.8241183
• Molar Refractivity: 87.4174 cm^3
• Polarizability: 34.01678 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true