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(4aS,7aR)-1-(2-methylpropanoyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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ChemBase ID:
865858
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Molecular Formular:
C16H23N3O3S
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Molecular Mass:
337.43712
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Monoisotopic Mass:
337.14601261
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)C(C)C)CCN([C@@H]2C1)Cc1cnccc1
Canonical SMILES:
O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)C(C)C
InChI:
InChI=1S/C16H23N3O3S/c1-12(2)16(20)19-7-6-18(9-13-4-3-5-17-8-13)14-10-23(21,22)11-15(14)19/h3-5,8,12,14-15H,6-7,9-11H2,1-2H3/t14-,15+/m1/s1
InChIKey:
ZPEICNQHOVWTLA-CABCVRRESA-N
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Cite this record
CBID:865858 http://www.chembase.cn/molecule-865858.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,7aR)-1-(2-methylpropanoyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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IUPAC Traditional name
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(4aS,7aR)-1-(2-methylpropanoyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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Synonyms
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(4aS*,7aR*)-1-isobutyryl-4-(3-pyridinylmethyl)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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5
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H Donor
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0
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LogD (pH = 5.5)
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-0.24960357
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LogD (pH = 7.4)
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-0.20618533
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Log P
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-0.20560285
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Molar Refractivity
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86.9087 cm3
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Polarizability
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35.161346 Å3
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Polar Surface Area
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70.58 Å2
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Rotatable Bonds
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3
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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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0
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Log P
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-0.03
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LOG S
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-1.65
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Polar Surface Area
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70.58 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent