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(4aS,7aR)-1-[(3-fluorophenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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ChemBase ID:
323039
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Molecular Formular:
C18H25FN2O3S
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Molecular Mass:
368.4661032
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Monoisotopic Mass:
368.15699189
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cc(F)ccc1
Canonical SMILES:
CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)F)C
InChI:
InChI=1S/C18H25FN2O3S/c1-13(2)8-18(22)21-7-6-20(10-14-4-3-5-15(19)9-14)16-11-25(23,24)12-17(16)21/h3-5,9,13,16-17H,6-8,10-12H2,1-2H3/t16-,17+/m0/s1
InChIKey:
GYHSCGSLWQRTGN-DLBZAZTESA-N
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Cite this record
CBID:323039 http://www.chembase.cn/molecule-323039.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,7aR)-1-[(3-fluorophenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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IUPAC Traditional name
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(4aS,7aR)-1-[(3-fluorophenyl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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Synonyms
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(4aS*,7aR*)-1-(3-fluorobenzyl)-4-(3-methylbutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
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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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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1.3072128
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LogD (pH = 7.4)
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1.3428985
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Log P
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1.343373
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Molar Refractivity
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93.8571 cm3
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Polarizability
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37.577713 Å3
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Polar Surface Area
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57.69 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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4
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H Donor
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0
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Log P
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2.04
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LOG S
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-3.63
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Polar Surface Area
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57.69 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