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N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
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ChemBase ID:
322049
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Molecular Formular:
C14H18N4O3S
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Molecular Mass:
322.38272
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Monoisotopic Mass:
322.10996146
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SMILES and InChIs
SMILES:
c1(c(nc(s1)C)CC)C(=O)N[C@H]1C[C@@H]2N(C(=O)CNC2=O)C1
Canonical SMILES:
CCc1nc(sc1C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O)C
InChI:
InChI=1S/C14H18N4O3S/c1-3-9-12(22-7(2)16-9)14(21)17-8-4-10-13(20)15-5-11(19)18(10)6-8/h8,10H,3-6H2,1-2H3,(H,15,20)(H,17,21)/t8-,10-/m0/s1
InChIKey:
CMHMIOCYKGUVPH-WPRPVWTQSA-N
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Cite this record
CBID:322049 http://www.chembase.cn/molecule-322049.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
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IUPAC Traditional name
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N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
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Synonyms
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N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
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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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10.586542
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.2045754
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LogD (pH = 7.4)
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-1.2047434
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Log P
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-1.2044921
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Molar Refractivity
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79.5313 cm3
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Polarizability
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30.336676 Å3
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Polar Surface Area
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91.4 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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4
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H Donor
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2
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Log P
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-2.27
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LOG S
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-0.92
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Polar Surface Area
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91.4 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