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

ChemBase ID: 323969
Molecular Formular: C17H29N3O4S
Molecular Mass: 371.49486
Monoisotopic Mass: 371.18787742
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)CC3CCCC3)CCN([C@@H]2C1)CC(=O)N(C)C
Canonical SMILES:
O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC1CCCC1
InChI:
InChI=1S/C17H29N3O4S/c1-18(2)17(22)10-19-7-8-20(15-12-25(23,24)11-14(15)19)16(21)9-13-5-3-4-6-13/h13-15H,3-12H2,1-2H3/t14-,15+/m1/s1
InChIKey:
GEAVVWLKIZHDAI-CABCVRRESA-N

Cite this record

CBID:323969 http://www.chembase.cn/molecule-323969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11507167 external link Add to cart
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) -0.9895785  LogD (pH = 7.4) -0.98011976 
Log P -0.9799978  Molar Refractivity 94.1281 cm3
Polarizability 38.038387 Å3 Polar Surface Area 78.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.73  LOG S -2.53 
Polar Surface Area 78.0 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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