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2-[(4aR,7aS)-6,6-dioxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid
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ChemBase ID:
340728
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Molecular Formular:
C17H20N4O5S
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Molecular Mass:
392.4295
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Monoisotopic Mass:
392.11544076
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3oc(nn3)c3ccccc3)CCN2CC(=O)O)C1
Canonical SMILES:
OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)c1ccccc1
InChI:
InChI=1S/C17H20N4O5S/c22-16(23)9-21-7-6-20(13-10-27(24,25)11-14(13)21)8-15-18-19-17(26-15)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,22,23)/t13-,14+/m0/s1
InChIKey:
CYOACTDGNVZCFX-UONOGXRCSA-N
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Cite this record
CBID:340728 http://www.chembase.cn/molecule-340728.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(4aR,7aS)-6,6-dioxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid
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IUPAC Traditional name
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[(4aR,7aS)-6,6-dioxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-hexahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid
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Synonyms
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[(4aR*,7aS*)-6,6-dioxido-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic 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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-1.340649
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H Acceptors
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8
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H Donor
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1
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LogD (pH = 5.5)
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-3.0391033
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LogD (pH = 7.4)
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-4.0355897
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Log P
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-2.9634647
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Molar Refractivity
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107.0318 cm3
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Polarizability
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38.661434 Å3
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Polar Surface Area
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116.84 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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H Acceptors
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9
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H Donor
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1
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Log P
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-0.02
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LOG S
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-4.11
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Polar Surface Area
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116.84 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent