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tert-butyl 1,1,3-trioxo-hexahydro-2H-1λ6,2,5,8-[1λ6,2,5]thiadiazolo[2,3-a]piperazine-5-carboxylate
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ChemBase ID:
290357
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Molecular Formular:
C10H17N3O5S
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Molecular Mass:
291.32408
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Monoisotopic Mass:
291.08889166
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SMILES and InChIs
SMILES:
O=C(N1CC2C(=O)NS(=O)(=O)N2CC1)OC(C)(C)C
Canonical SMILES:
O=C1NS(=O)(=O)N2C1CN(CC2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H17N3O5S/c1-10(2,3)18-9(15)12-4-5-13-7(6-12)8(14)11-19(13,16)17/h7H,4-6H2,1-3H3,(H,11,14)
InChIKey:
IQYUMMQGKQJXIB-UHFFFAOYSA-N
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Cite this record
CBID:290357 http://www.chembase.cn/molecule-290357.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl 1,1,3-trioxo-hexahydro-2H-1λ6,2,5,8-[1λ6,2,5]thiadiazolo[2,3-a]piperazine-5-carboxylate
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IUPAC Traditional name
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tert-butyl 1,1,3-trioxo-tetrahydro-2H-1λ6,2,5,8-[1λ6,2,5]thiadiazolo[2,3-a]piperazine-5-carboxylate
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Synonyms
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tert-Butyl 3-oxotetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazine-5(3H)-carboxylate 1,1-dioxide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.8425758
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.7705576
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LogD (pH = 7.4)
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-1.8368049
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Log P
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-0.89479345
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Molar Refractivity
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65.1376 cm3
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Polarizability
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26.365185 Å3
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Polar Surface Area
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96.02 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent