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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
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ChemBase ID:
323628
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Molecular Formular:
C17H22FN3O4S
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Molecular Mass:
383.4376832
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Monoisotopic Mass:
383.13150542
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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
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Cite this record
CBID:323628 http://www.chembase.cn/molecule-323628.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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(4aR,7aS)-4-(4-fluoro-3-methylbenzoyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide
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Synonyms
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(4aR*,7aS*)-4-(4-fluoro-3-methylbenzoyl)-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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-0.10492727
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LogD (pH = 7.4)
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-0.10492697
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Log P
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-0.10492697
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Molar Refractivity
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93.921 cm3
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Polarizability
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36.391136 Å3
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Polar Surface Area
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78.0 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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0.23
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LOG S
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-3.5
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Polar Surface Area
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78.0 Å2
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Rotatable Bonds
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1
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent