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(4aR,7aS)-4-(4-fluoro-3-methylbenzoyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

ChemBase ID: 323628
Molecular Formular: C17H22FN3O4S
Molecular Mass: 383.4376832
Monoisotopic Mass: 383.13150542
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cc(c(cc1)F)C
Canonical SMILES:
O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)C)F)N(C)C
InChI:
InChI=1S/C17H22FN3O4S/c1-11-8-12(4-5-13(11)18)16(22)20-6-7-21(17(23)19(2)3)15-10-26(24,25)9-14(15)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKey:
CQAULZCLXAXFMS-LSDHHAIUSA-N

Cite this record

CBID:323628 http://www.chembase.cn/molecule-323628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,7aS)-4-(4-fluoro-3-methylbenzoyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide
IUPAC Traditional name
(4aR,7aS)-4-(4-fluoro-3-methylbenzoyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide
Synonyms
(4aR*,7aS*)-4-(4-fluoro-3-methylbenzoyl)-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11459803 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) -0.10492727  LogD (pH = 7.4) -0.10492697 
Log P -0.10492697  Molar Refractivity 93.921 cm3
Polarizability 36.391136 Å3 Polar Surface Area 78.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.23  LOG S -3.5 
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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INTERNET

INTERNET

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