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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(oxolan-2-ylmethyl)pentanamide
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ChemBase ID:
224794
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Molecular Formular:
C15H25N3O3S
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Molecular Mass:
327.4423
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Monoisotopic Mass:
327.16166268
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SMILES and InChIs
SMILES:
C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCC1OCCC1
Canonical SMILES:
O=C(NCC1CCCO1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C15H25N3O3S/c19-13(16-8-10-4-3-7-21-10)6-2-1-5-12-14-11(9-22-12)17-15(20)18-14/h10-12,14H,1-9H2,(H,16,19)(H2,17,18,20)/t10?,11-,12-,14-/m0/s1
InChIKey:
DEQKPRCSJSDVRZ-WBGPXRNDSA-N
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Cite this record
CBID:224794 http://www.chembase.cn/molecule-224794.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(oxolan-2-ylmethyl)pentanamide
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IUPAC Traditional name
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5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(oxolan-2-ylmethyl)pentanamide
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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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13.491831
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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0.15474485
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LogD (pH = 7.4)
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0.1547458
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Log P
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0.15474613
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Molar Refractivity
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85.0245 cm3
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Polarizability
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33.53594 Å3
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Polar Surface Area
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79.46 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent