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(4aS,7aR)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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ChemBase ID:
370071
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Molecular Formular:
C17H20N4O3S
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Molecular Mass:
360.4307
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Monoisotopic Mass:
360.12561152
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c4ncc[nH]4)cccc3)CCN([C@@H]2C1)C
Canonical SMILES:
CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1c1ncc[nH]1
InChI:
InChI=1S/C17H20N4O3S/c1-20-8-9-21(15-11-25(23,24)10-14(15)20)17(22)13-5-3-2-4-12(13)16-18-6-7-19-16/h2-7,14-15H,8-11H2,1H3,(H,18,19)/t14-,15+/m1/s1
InChIKey:
SMGBOJSGWVCQNY-CABCVRRESA-N
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Cite this record
CBID:370071 http://www.chembase.cn/molecule-370071.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,7aR)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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IUPAC Traditional name
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(4aS,7aR)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-methyl-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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Synonyms
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(4aS*,7aR*)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-methyloctahydrothieno[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)
Acid pKa
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12.354122
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.86005366
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LogD (pH = 7.4)
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-0.21584812
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Log P
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-0.195451
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Molar Refractivity
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103.9785 cm3
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Polarizability
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37.398247 Å3
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Polar Surface Area
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86.37 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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H Acceptors
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5
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H Donor
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1
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Log P
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-1.18
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LOG S
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-2.13
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Polar Surface Area
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86.37 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent