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(1S,2S,13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol hydrochloride
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ChemBase ID:
131661
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Molecular Formular:
C26H27ClN2O3
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Molecular Mass:
450.95718
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Monoisotopic Mass:
450.17102041
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SMILES and InChIs
SMILES:
c1ccc2c(c1)c1c([nH]2)[C@H]2[C@@]34CCN([C@H]([C@@]3(C1)O)Cc1c4c(c(cc1)O)O2)CC1CC1.Cl
Canonical SMILES:
Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@]4(O)Cc2c1[nH]c1c2cccc1)CC1CC1.Cl
InChI:
InChI=1S/C26H26N2O3.ClH/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;1H/t20-,24+,25+,26-;/m1./s1
InChIKey:
KNJKRQXCFJCQHC-IDRHMUJXSA-N
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Cite this record
CBID:131661 http://www.chembase.cn/molecule-131661.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol hydrochloride
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IUPAC Traditional name
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naltrindole hydrochloride
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Synonyms
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NTI hydrochloride
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Naltrindole hydrochloride
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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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10.129579
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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0.267559
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LogD (pH = 7.4)
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1.9824874
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Log P
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3.065254
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Molar Refractivity
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117.7816 cm3
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Polarizability
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46.768105 Å3
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Polar Surface Area
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68.72 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
N115
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Biochem/physiol Actions Highly selective, non-peptide δ-opioid receptor antagonist that crosses the blood-brain barrier. |
PATENTS
PATENTS
PubChem Patent
Google Patent