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(4aS,7aR)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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ChemBase ID:
370203
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Molecular Formular:
C16H28N4O2S
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Molecular Mass:
340.48412
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Monoisotopic Mass:
340.19329716
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cn(nc1)C(C)C)CCC
Canonical SMILES:
CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)C(C)C
InChI:
InChI=1S/C16H28N4O2S/c1-4-5-18-6-7-19(16-12-23(21,22)11-15(16)18)9-14-8-17-20(10-14)13(2)3/h8,10,13,15-16H,4-7,9,11-12H2,1-3H3/t15-,16+/m1/s1
InChIKey:
HXEWHSYKKGEBBM-CVEARBPZSA-N
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Cite this record
CBID:370203 http://www.chembase.cn/molecule-370203.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,7aR)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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IUPAC Traditional name
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(4aS,7aR)-1-[(1-isopropylpyrazol-4-yl)methyl]-4-propyl-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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Synonyms
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(4aS*,7aR*)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-propyloctahydrothieno[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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-0.38158968
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LogD (pH = 7.4)
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0.5750573
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Log P
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0.6222265
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Molar Refractivity
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102.9364 cm3
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Polarizability
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36.770386 Å3
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Polar Surface Area
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58.44 Å2
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Rotatable Bonds
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5
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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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0.24
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LOG S
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-0.88
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Polar Surface Area
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58.44 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent