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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
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ChemBase ID:
323004
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Molecular Formular:
C15H18ClFN2O4S
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Molecular Mass:
376.8308232
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Monoisotopic Mass:
376.06598397
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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
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Cite this record
CBID:323004 http://www.chembase.cn/molecule-323004.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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[(4aR,7aS)-4-[(3-chloro-4-fluorophenyl)methyl]-6,6-dioxo-hexahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid
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Synonyms
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[(4aR*,7aS*)-4-(3-chloro-4-fluorobenzyl)-6,6-dioxidohexahydrothieno[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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-0.979935
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-1.8144403
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LogD (pH = 7.4)
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-2.4555812
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Log P
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-1.7829808
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Molar Refractivity
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86.6988 cm3
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Polarizability
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34.923595 Å3
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Polar Surface Area
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77.92 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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1.3
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LOG S
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-5.13
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Polar Surface Area
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77.92 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent