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(2R)-1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-phenylpropan-1-one
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ChemBase ID:
398949
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Molecular Formular:
C17H23NO3
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Molecular Mass:
289.36942
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Monoisotopic Mass:
289.1677936
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SMILES and InChIs
SMILES:
N1(C(=O)[C@@H](c2ccccc2)C)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
Canonical SMILES:
C[C@@H](C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)c1ccccc1
InChI:
InChI=1S/C17H23NO3/c1-11(12-5-3-2-4-6-12)17(21)18-9-13-7-15(19)16(20)8-14(13)10-18/h2-6,11,13-16,19-20H,7-10H2,1H3/t11-,13-,14+,15+,16-/m1/s1
InChIKey:
VNZMCNGSNJWQSP-NZBFACKJSA-N
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Cite this record
CBID:398949 http://www.chembase.cn/molecule-398949.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-phenylpropan-1-one
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IUPAC Traditional name
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(2R)-1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-phenylpropan-1-one
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Synonyms
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(3aR,5R,6S,7aS)-2-[(2R)-2-phenylpropanoyl]octahydro-1H-isoindole-5,6-diol
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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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13.8972
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.89392215
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LogD (pH = 7.4)
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0.89392215
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Log P
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0.8939223
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Molar Refractivity
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80.4707 cm3
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Polarizability
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31.574781 Å3
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Polar Surface Area
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60.77 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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H Acceptors
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3
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H Donor
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2
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Log P
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0.88
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LOG S
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-2.06
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Polar Surface Area
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60.77 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent