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(4aS,7aR)-1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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ChemBase ID:
320059
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Molecular Formular:
C15H23ClN4O3S
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Molecular Mass:
374.88612
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Monoisotopic Mass:
374.1179393
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ncc3Cl)C)CCN([C@@H]2C1)CC(C)C
Canonical SMILES:
CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(Cl)cnn1C)C
InChI:
InChI=1S/C15H23ClN4O3S/c1-10(2)7-19-4-5-20(13-9-24(22,23)8-12(13)19)15(21)14-11(16)6-17-18(14)3/h6,10,12-13H,4-5,7-9H2,1-3H3/t12-,13+/m1/s1
InChIKey:
JXKCRKSAEPEOQH-OLZOCXBDSA-N
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Cite this record
CBID:320059 http://www.chembase.cn/molecule-320059.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,7aR)-1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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IUPAC Traditional name
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(4aS,7aR)-1-(4-chloro-2-methylpyrazole-3-carbonyl)-4-(2-methylpropyl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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Synonyms
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(4aS*,7aR*)-1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-isobutyloctahydrothieno[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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-0.23123705
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LogD (pH = 7.4)
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0.08839182
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Log P
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0.0944578
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Molar Refractivity
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103.252 cm3
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Polarizability
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36.434998 Å3
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Polar Surface Area
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75.51 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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5
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H Donor
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0
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Log P
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0.32
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LOG S
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-3.52
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Polar Surface Area
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75.51 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