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(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
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ChemBase ID:
125869
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Molecular Formular:
C17H23NO4
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Molecular Mass:
305.36882
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Monoisotopic Mass:
305.16270822
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SMILES and InChIs
SMILES:
O=C(O[C@@H]1C[C@@H]2N(C)[C@H](C1)C[C@@H]2O)[C@@H](c1ccccc1)CO
Canonical SMILES:
OC[C@H](c1ccccc1)C(=O)O[C@H]1C[C@@H]2C[C@@H]([C@H](C1)N2C)O
InChI:
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13+,14-,15+,16+/m1/s1
InChIKey:
WTQYWNWRJNXDEG-LEOABGAYSA-N
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Cite this record
CBID:125869 http://www.chembase.cn/molecule-125869.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Unique Ingredient Identifier
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.444837
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.6904106
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LogD (pH = 7.4)
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-1.0306909
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Log P
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0.4235434
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Molar Refractivity
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82.1343 cm3
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Polarizability
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32.665527 Å3
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Polar Surface Area
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70.0 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent