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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

ChemBase ID: 340728
Molecular Formular: C17H20N4O5S
Molecular Mass: 392.4295
Monoisotopic Mass: 392.11544076
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

Cite this record

CBID:340728 http://www.chembase.cn/molecule-340728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
[(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
Synonyms
[(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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13919863 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa -1.340649  H Acceptors
H Donor LogD (pH = 5.5) -3.0391033 
LogD (pH = 7.4) -4.0355897  Log P -2.9634647 
Molar Refractivity 107.0318 cm3 Polarizability 38.661434 Å3
Polar Surface Area 116.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.02  LOG S -4.11 
Polar Surface Area 116.84 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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