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(4aS,7aR)-1-(3-ethoxypropanoyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

ChemBase ID: 510164
Molecular Formular: C17H25N3O4S
Molecular Mass: 367.4631
Monoisotopic Mass: 367.1565773
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)CCOCC)CCN([C@@H]2C1)Cc1ncccc1
Canonical SMILES:
CCOCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
InChI:
InChI=1S/C17H25N3O4S/c1-2-24-10-6-17(21)20-9-8-19(11-14-5-3-4-7-18-14)15-12-25(22,23)13-16(15)20/h3-5,7,15-16H,2,6,8-13H2,1H3/t15-,16+/m1/s1
InChIKey:
GTXQRKAKWDIEAK-CVEARBPZSA-N

Cite this record

CBID:510164 http://www.chembase.cn/molecule-510164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,7aR)-1-(3-ethoxypropanoyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
IUPAC Traditional name
(4aS,7aR)-1-(3-ethoxypropanoyl)-4-(pyridin-2-ylmethyl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
Synonyms
(4aS*,7aR*)-1-(3-ethoxypropanoyl)-4-(2-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40482394 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) -0.97316974  LogD (pH = 7.4) -0.94828117 
Log P -0.94795394  Molar Refractivity 93.0865 cm3
Polarizability 37.717327 Å3 Polar Surface Area 79.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.37  LOG S -1.57 
Polar Surface Area 79.81 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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