(1S,5R,13S,17S)-4-(cyclopropylmethyl)-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10,17-diol hydrochloride

• ChemBase ID: 313111
• Molecular Formular: C21H26ClNO3
• Molecular Mass: 375.88904
• Monoisotopic Mass: 375.16012138
• SMILES: c1cc(c2c3c1C[C@@H]1[C@]4([C@@]3([C@H](C(=C)CC4)O2)CCN1CC1CC1)O)O.Cl
• Canonical SMILES: C=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O.Cl
• InChI: InChI=1S/C21H25NO3.ClH/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;/h4-5,13,16,19,23-24H,1-3,6-11H2;1H/t16-,19+,20+,21-;/m1./s1
• InChIKey: GYWMRGWFQPSQLK-OPHZJPRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13S,17S)-4-(cyclopropylmethyl)-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-triene-10,17-diol hydrochloride
• IUPAC Traditional name: nalmefene hydrochloride
• Synonyms: nalmefene hydrochloride

Database IDs

• CAS Number: 58895-64-0

CALCULATED PROPERTIES

• Acid pKa: 10.35208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0076869
• LogD (pH = 7.4): 0.067021266
• Log P: 1.9476479
• Molar Refractivity: 95.2095 cm^3
• Polarizability: 37.331768 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: hydrochloride