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N,N-dicyclohexyl-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methanesulfonamide
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ChemBase ID:
131863
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Molecular Formular:
C22H39NO3S
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Molecular Mass:
397.61496
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Monoisotopic Mass:
397.26506511
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SMILES and InChIs
SMILES:
CC1([C@@H]2CC[C@]1([C@@H](C2)O)CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C
Canonical SMILES:
O[C@@H]1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)(C)C
InChI:
InChI=1S/C22H39NO3S/c1-21(2)17-13-14-22(21,20(24)15-17)16-27(25,26)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h17-20,24H,3-16H2,1-2H3/t17-,20-,22-/m1/s1
InChIKey:
UOFKHCXOCUOSKA-NQSCKRDGSA-N
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Cite this record
CBID:131863 http://www.chembase.cn/molecule-131863.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N,N-dicyclohexyl-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methanesulfonamide
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IUPAC Traditional name
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N,N-dicyclohexyl-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methanesulfonamide
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Synonyms
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(+)-10-Dicyclohexylsulfamoylisoborneol
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(1R)-10-(N,N-Dicyclohexylsulfamoyl)isoborneol
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(1R)-(+)-Isoborneol-10-sulfonic dicyclohexylamide
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1S-exo-N,N-Dicyclohexyl-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-methanesulfonamide
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(+)-N,N-Dicyclohexyl-(1R)-isoborneol-10-sulfonamide
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(+)-10-二环己基氨磺酰异冰片
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(1R)-(+)-异冰片-10-磺基二环己酰胺
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(1R)-10-(N,N-二环己基氨磺酰)异冰片
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1S-外型-N,N-二环己基-2-羟基-7,7-二甲基二环[2.2.1]庚烷-1-甲烷磺酰胺
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(+)-N,N-二环己基-(1R)-异冰片-10-磺酰胺
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CAS Number
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MDL Number
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Beilstein 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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14.632606
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.8900967
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LogD (pH = 7.4)
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3.8900967
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Log P
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3.8900967
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Molar Refractivity
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108.8402 cm3
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Polarizability
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44.26388 Å3
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Polar Surface Area
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57.61 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 -
36657
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Other Notes Chiral auxiliary confering excellent diastereodifferentation in reactions of O-enoyl and enolate derivatives1,2 |
PATENTS
PATENTS
PubChem Patent
Google Patent