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2-[(4aR,7aS)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
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ChemBase ID:
340724
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Molecular Formular:
C16H27N5O3S
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Molecular Mass:
369.48228
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Monoisotopic Mass:
369.18346075
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@H]2[C@H](N(CC(=O)N(C)C)CCN2Cc2c(n(nc2)C)C)C1
Canonical SMILES:
O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1C)C
InChI:
InChI=1S/C16H27N5O3S/c1-12-13(7-17-19(12)4)8-20-5-6-21(9-16(22)18(2)3)15-11-25(23,24)10-14(15)20/h7,14-15H,5-6,8-11H2,1-4H3/t14-,15+/m0/s1
InChIKey:
CKARERRVADZOGZ-LSDHHAIUSA-N
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Cite this record
CBID:340724 http://www.chembase.cn/molecule-340724.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(4aR,7aS)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
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IUPAC Traditional name
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2-[(4aR,7aS)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
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Synonyms
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2-[(4aR*,7aS*)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide
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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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6
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H Donor
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0
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LogD (pH = 5.5)
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-1.9315859
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LogD (pH = 7.4)
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-1.7161046
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Log P
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-1.7125326
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Molar Refractivity
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107.3463 cm3
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Polarizability
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37.946392 Å3
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Polar Surface Area
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78.75 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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-1.51
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LOG S
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-1.91
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Polar Surface Area
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78.75 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent