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(4aS,7aR)-1-[(5-methylnaphthalen-1-yl)methyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

ChemBase ID: 370930
Molecular Formular: C21H28N2O2S
Molecular Mass: 372.52422
Monoisotopic Mass: 372.18714915
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c2c(c(ccc2)C)ccc1)CCC
Canonical SMILES:
CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc2c1cccc2C
InChI:
InChI=1S/C21H28N2O2S/c1-3-10-22-11-12-23(21-15-26(24,25)14-20(21)22)13-17-7-5-8-18-16(2)6-4-9-19(17)18/h4-9,20-21H,3,10-15H2,1-2H3/t20-,21+/m1/s1
InChIKey:
NUXQIJNHZSPJEH-RTWAWAEBSA-N

Cite this record

CBID:370930 http://www.chembase.cn/molecule-370930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,7aR)-1-[(5-methylnaphthalen-1-yl)methyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
IUPAC Traditional name
(4aS,7aR)-1-[(5-methylnaphthalen-1-yl)methyl]-4-propyl-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
Synonyms
(4aS*,7aR*)-1-[(5-methyl-1-naphthyl)methyl]-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) 1.4662822  LogD (pH = 7.4) 2.7930691 
Log P 2.9238815  Molar Refractivity 106.357 cm3
Polarizability 43.80735 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.1  LOG S -3.56 
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

INTERNET

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