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(4aR,7aS)-1-ethyl-4-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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ChemBase ID:
321126
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Molecular Formular:
C15H20N4O3S2
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Molecular Mass:
368.4743
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Monoisotopic Mass:
368.09768252
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)Cc3nc4n(c3)ccs4)CCN([C@@H]2C1)CC
Canonical SMILES:
CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cn2c(n1)scc2
InChI:
InChI=1S/C15H20N4O3S2/c1-2-17-3-4-19(13-10-24(21,22)9-12(13)17)14(20)7-11-8-18-5-6-23-15(18)16-11/h5-6,8,12-13H,2-4,7,9-10H2,1H3/t12-,13+/m1/s1
InChIKey:
KYHLWQUEUZXVTB-OLZOCXBDSA-N
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Cite this record
CBID:321126 http://www.chembase.cn/molecule-321126.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aR,7aS)-1-ethyl-4-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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IUPAC Traditional name
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(4aR,7aS)-1-ethyl-4-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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Synonyms
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(4aR*,7aS*)-1-ethyl-4-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)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)
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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LogD (pH = 5.5)
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-0.73016715
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LogD (pH = 7.4)
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-0.5615033
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Log P
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-0.55892265
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Molar Refractivity
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101.8045 cm3
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Polarizability
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35.94491 Å3
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Polar Surface Area
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74.99 Å2
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Rotatable Bonds
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3
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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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1.28
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LOG S
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-2.98
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Polar Surface Area
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74.99 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