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N'-[(1S,5R,13R,14E,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-ylidene]benzohydrazide
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ChemBase ID:
131882
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Molecular Formular:
C26H27N3O4
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Molecular Mass:
445.51028
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Monoisotopic Mass:
445.20015636
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SMILES and InChIs
SMILES:
C=CCN1CC[C@]23c4c5ccc(c4O[C@H]2/C(=N/NC(=O)c2ccccc2)/CC[C@]3([C@@H]1C5)O)O
Canonical SMILES:
C=CCN1CC[C@@]23[C@@]4([C@@H]1Cc1c3c(O[C@H]2/C(=N/NC(=O)c2ccccc2)/CC4)c(cc1)O)O
InChI:
InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18+/t20-,23+,25+,26-/m1/s1
InChIKey:
AKXCFAYOTIEFOH-XTNAHFASSA-N
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Cite this record
CBID:131882 http://www.chembase.cn/molecule-131882.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N'-[(1S,5R,13R,14E,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-ylidene]benzohydrazide
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IUPAC Traditional name
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N'-[(1S,5R,13R,14E,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-ylidene]benzohydrazide
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Synonyms
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[(5α)-4,5-Epoxy-3,14-dihydroxy-17-(2-propenyl)morphinan-6-ylidene]hydrazide benzoic acid
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Naloxone benzoylhydrazone
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.011444
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-0.07415554
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LogD (pH = 7.4)
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1.6499465
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Log P
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2.7000213
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Molar Refractivity
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124.3157 cm3
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Polarizability
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47.537506 Å3
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Polar Surface Area
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94.39 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
N165
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Biochem/physiol Actions Agonist for κ3 opioid receptors; antagonist for ORL1 and μ opioid receptors. |
PATENTS
PATENTS
PubChem Patent
Google Patent