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2-[(4aR,7aS)-4-[(6-methylpyridin-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

ChemBase ID: 370931
Molecular Formular: C17H26N4O3S
Molecular Mass: 366.47834
Monoisotopic Mass: 366.17256171
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(ccc3)C)CCN2CC(=O)N(C)C)C1
Canonical SMILES:
O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(n1)C
InChI:
InChI=1S/C17H26N4O3S/c1-13-5-4-6-14(18-13)9-20-7-8-21(10-17(22)19(2)3)16-12-25(23,24)11-15(16)20/h4-6,15-16H,7-12H2,1-3H3/t15-,16+/m0/s1
InChIKey:
NRIMRUUURDXCTF-JKSUJKDBSA-N

Cite this record

CBID:370931 http://www.chembase.cn/molecule-370931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4aR,7aS)-4-[(6-methylpyridin-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
IUPAC Traditional name
2-[(4aR,7aS)-4-[(6-methylpyridin-2-yl)methyl]-6,6-dioxo-hexahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
Synonyms
N,N-dimethyl-2-[(4aR*,7aS*)-4-[(6-methylpyridin-2-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.5179138  LogD (pH = 7.4) -1.3473418 
Log P -1.3447844  Molar Refractivity 95.2056 cm3
Polarizability 38.45243 Å3 Polar Surface Area 73.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.95  LOG S -1.07 
Polar Surface Area 73.82 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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