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(4aS,7aR)-1-(3-acetylbenzoyl)-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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ChemBase ID:
370096
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Molecular Formular:
C17H22N2O5S
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Molecular Mass:
366.43198
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Monoisotopic Mass:
366.12494281
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(C(=O)C)ccc3)CCN([C@@H]2C1)CCO
Canonical SMILES:
OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)C(=O)C
InChI:
InChI=1S/C17H22N2O5S/c1-12(21)13-3-2-4-14(9-13)17(22)19-6-5-18(7-8-20)15-10-25(23,24)11-16(15)19/h2-4,9,15-16,20H,5-8,10-11H2,1H3/t15-,16+/m1/s1
InChIKey:
AMJJWXZVYIFBJA-CVEARBPZSA-N
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Cite this record
CBID:370096 http://www.chembase.cn/molecule-370096.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,7aR)-1-(3-acetylbenzoyl)-4-(2-hydroxyethyl)-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-acetylbenzoyl)-4-(2-hydroxyethyl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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Synonyms
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1-(3-{[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenyl)ethanone
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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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15.412842
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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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-1.2455409
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LogD (pH = 7.4)
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-1.2343503
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Log P
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-1.2342057
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Molar Refractivity
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92.6172 cm3
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Polarizability
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36.56779 Å3
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Polar Surface Area
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94.99 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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-0.84
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LOG S
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-2.46
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Polar Surface Area
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94.99 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