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

ChemBase ID: 322008
Molecular Formular: C16H21FN2O5S
Molecular Mass: 372.4117432
Monoisotopic Mass: 372.115521
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)F)OC)CCN2CC(=O)O)C1
Canonical SMILES:
COc1cc(ccc1F)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
InChI:
InChI=1S/C16H21FN2O5S/c1-24-15-6-11(2-3-12(15)17)7-18-4-5-19(8-16(20)21)14-10-25(22,23)9-13(14)18/h2-3,6,13-14H,4-5,7-10H2,1H3,(H,20,21)/t13-,14+/m0/s1
InChIKey:
NWAOQDAKHGIWER-UONOGXRCSA-N

Cite this record

CBID:322008 http://www.chembase.cn/molecule-322008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 2.0160332  H Acceptors
H Donor LogD (pH = 5.5) -2.58107 
LogD (pH = 7.4) -3.2109134  Log P -2.5533843 
Molar Refractivity 88.3572 cm3 Polarizability 35.508675 Å3
Polar Surface Area 87.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.46  LOG S -4.38 
Polar Surface Area 87.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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