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(4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(4-hydroxyphenyl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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ChemBase ID:
360230
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Molecular Formular:
C19H24N2O5S
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Molecular Mass:
392.46926
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Monoisotopic Mass:
392.14059288
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)CCc1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
InChI:
InChI=1S/C19H24N2O5S/c22-15-6-1-13(2-7-15)3-8-18(23)20-9-10-21(19(24)14-4-5-14)17-12-27(25,26)11-16(17)20/h1-2,6-7,14,16-17,22H,3-5,8-12H2/t16-,17+/m0/s1
InChIKey:
KEQXNHQRCPOAJQ-DLBZAZTESA-N
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Cite this record
CBID:360230 http://www.chembase.cn/molecule-360230.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(4-hydroxyphenyl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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IUPAC Traditional name
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(4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(4-hydroxyphenyl)propanoyl]-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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Synonyms
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4-{3-[(4aS*,7aR*)-4-(cyclopropylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}phenol
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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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9.505264
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.026064849
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LogD (pH = 7.4)
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0.02273294
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Log P
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0.02610805
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Molar Refractivity
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98.2258 cm3
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Polarizability
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39.354553 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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5
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H Donor
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1
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Log P
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0.23
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LOG S
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-2.99
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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