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2-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}benzoic acid
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ChemBase ID:
460039
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Molecular Formular:
C16H21NO4
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Molecular Mass:
291.34224
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Monoisotopic Mass:
291.14705816
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SMILES and InChIs
SMILES:
N1(Cc2c(C(=O)O)cccc2)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
Canonical SMILES:
O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1ccccc1C(=O)O
InChI:
InChI=1S/C16H21NO4/c18-14-5-11-8-17(9-12(11)6-15(14)19)7-10-3-1-2-4-13(10)16(20)21/h1-4,11-12,14-15,18-19H,5-9H2,(H,20,21)/t11-,12+,14-,15-/m0/s1
InChIKey:
SHGKQHAJRCYDKH-NEBZKDRISA-N
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Cite this record
CBID:460039 http://www.chembase.cn/molecule-460039.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}benzoic acid
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IUPAC Traditional name
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2-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]methyl}benzoic acid
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Synonyms
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2-{[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}benzoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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3.7111716
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-2.060812
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LogD (pH = 7.4)
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-2.0813525
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Log P
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-2.057598
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Molar Refractivity
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78.7719 cm3
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Polarizability
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30.550638 Å3
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Polar Surface Area
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81.0 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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H Acceptors
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5
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H Donor
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3
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Log P
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0.32
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LOG S
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-1.6
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Polar Surface Area
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81.0 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent