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2-[(4aR,7aS)-4-[(3-chloro-4-fluorophenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

ChemBase ID: 323004
Molecular Formular: C15H18ClFN2O4S
Molecular Mass: 376.8308232
Monoisotopic Mass: 376.06598397
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)F)Cl)CCN2CC(=O)O)C1
Canonical SMILES:
OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)Cl)F
InChI:
InChI=1S/C15H18ClFN2O4S/c16-11-5-10(1-2-12(11)17)6-18-3-4-19(7-15(20)21)14-9-24(22,23)8-13(14)18/h1-2,5,13-14H,3-4,6-9H2,(H,20,21)/t13-,14+/m0/s1
InChIKey:
JWERBQAQJAJTCV-UONOGXRCSA-N

Cite this record

CBID:323004 http://www.chembase.cn/molecule-323004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4aR,7aS)-4-[(3-chloro-4-fluorophenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid
IUPAC Traditional name
[(4aR,7aS)-4-[(3-chloro-4-fluorophenyl)methyl]-6,6-dioxo-hexahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid
Synonyms
[(4aR*,7aS*)-4-(3-chloro-4-fluorobenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11371514 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa -0.979935  H Acceptors
H Donor LogD (pH = 5.5) -1.8144403 
LogD (pH = 7.4) -2.4555812  Log P -1.7829808 
Molar Refractivity 86.6988 cm3 Polarizability 34.923595 Å3
Polar Surface Area 77.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.3  LOG S -5.13 
Polar Surface Area 77.92 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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