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(1S,9S,13S)-1,13-dimethyl-10-(prop-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol hydrochloride
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ChemBase ID:
155477
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Molecular Formular:
C17H24ClNO
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Molecular Mass:
293.83156
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Monoisotopic Mass:
293.15464207
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SMILES and InChIs
SMILES:
C[C@@H]1[C@@H]2Cc3ccc(cc3[C@]1(CCN2CC=C)C)O.Cl
Canonical SMILES:
C=CCN1CC[C@]2([C@@H]([C@@H]1Cc1c2cc(cc1)O)C)C.Cl
InChI:
InChI=1S/C17H23NO.ClH/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17;/h4-6,11-12,16,19H,1,7-10H2,2-3H3;1H/t12-,16+,17+;/m1./s1
InChIKey:
ZTGMHFIGNYXMJV-XSCGHNKWSA-N
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Cite this record
CBID:155477 http://www.chembase.cn/molecule-155477.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,9S,13S)-1,13-dimethyl-10-(prop-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol hydrochloride
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IUPAC Traditional name
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(1S,9S,13S)-1,13-dimethyl-10-(prop-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol hydrochloride
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Synonyms
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(+)-NANM hydrochloride
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SKF-10047
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SKF10047
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[2S-(2α, 6α,11R*)]-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(2-propenyl)-2,6-methano-3-benzazocin-8-ol hydrochloride
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(+)-N-Allylnormetazocine 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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10.346238
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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0.30034623
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LogD (pH = 7.4)
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1.6692182
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Log P
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3.3593044
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Molar Refractivity
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79.8438 cm3
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Polarizability
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30.888481 Å3
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Polar Surface Area
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23.47 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
PATENTS
PATENTS
PubChem Patent
Google Patent