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(4aS,7aR)-1-[(3-chlorophenyl)methyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

ChemBase ID: 370846
Molecular Formular: C16H23ClN2O2S
Molecular Mass: 342.88402
Monoisotopic Mass: 342.11687667
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(Cl)ccc1)CCC
Canonical SMILES:
CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)Cl
InChI:
InChI=1S/C16H23ClN2O2S/c1-2-6-18-7-8-19(10-13-4-3-5-14(17)9-13)16-12-22(20,21)11-15(16)18/h3-5,9,15-16H,2,6-8,10-12H2,1H3/t15-,16+/m1/s1
InChIKey:
ZBYPVRGMSWCYHN-CVEARBPZSA-N

Cite this record

CBID:370846 http://www.chembase.cn/molecule-370846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,7aR)-1-[(3-chlorophenyl)methyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
IUPAC Traditional name
(4aS,7aR)-1-[(3-chlorophenyl)methyl]-4-propyl-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
Synonyms
(4aS*,7aR*)-1-(3-chlorobenzyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 0.94895273  LogD (pH = 7.4) 1.9689344 
Log P 2.0250282  Molar Refractivity 89.6704 cm3
Polarizability 36.379845 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.01  LOG S -2.41 
Polar Surface Area 40.62 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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