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(1R,9aR)-5-[(3,4-dichlorophenyl)methyl]-1-(hydroxymethyl)-decahydroquinolizin-5-ium chloride
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ChemBase ID:
210267
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Molecular Formular:
C17H24Cl3NO
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Molecular Mass:
364.73756
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Monoisotopic Mass:
363.09234743
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SMILES and InChIs
SMILES:
[N+]12([C@@H]([C@H](CO)CCC1)CCCC2)Cc1cc(c(cc1)Cl)Cl.[Cl-]
Canonical SMILES:
OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)Cc1ccc(c(c1)Cl)Cl.[Cl-]
InChI:
InChI=1S/C17H24Cl2NO.ClH/c18-15-7-6-13(10-16(15)19)11-20-8-2-1-5-17(20)14(12-21)4-3-9-20;/h6-7,10,14,17,21H,1-5,8-9,11-12H2;1H/q+1;/p-1/t14-,17+,20?;/m0./s1
InChIKey:
FJAXMHOBYNUCHR-YLIJTCMOSA-M
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Cite this record
CBID:210267 http://www.chembase.cn/molecule-210267.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,9aR)-5-[(3,4-dichlorophenyl)methyl]-1-(hydroxymethyl)-decahydroquinolizin-5-ium chloride
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IUPAC Traditional name
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(1R,9aR)-5-[(3,4-dichlorophenyl)methyl]-1-(hydroxymethyl)-octahydro-1H-quinolizin-5-ium chloride
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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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15.275731
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H Acceptors
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1
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H Donor
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1
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LogD (pH = 5.5)
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-0.3092544
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LogD (pH = 7.4)
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-0.3092543
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Log P
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-0.3092544
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Molar Refractivity
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100.3796 cm3
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Polarizability
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34.967106 Å3
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Polar Surface Area
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20.23 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Salt Data
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Cl-
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent