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(3S,9aR)-3-(4-aminobutyl)-8-[(5-chlorothiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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ChemBase ID:
321295
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Molecular Formular:
C16H23ClN4O2S
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Molecular Mass:
370.89742
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Monoisotopic Mass:
370.12302468
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SMILES and InChIs
SMILES:
N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1sc(cc1)Cl)CC2
Canonical SMILES:
NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)Cl
InChI:
InChI=1S/C16H23ClN4O2S/c17-14-5-4-11(24-14)9-20-7-8-21-13(10-20)15(22)19-12(16(21)23)3-1-2-6-18/h4-5,12-13H,1-3,6-10,18H2,(H,19,22)/t12-,13+/m0/s1
InChIKey:
QPHFHLUBTTWHNJ-QWHCGFSZSA-N
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Cite this record
CBID:321295 http://www.chembase.cn/molecule-321295.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,9aR)-3-(4-aminobutyl)-8-[(5-chlorothiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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IUPAC Traditional name
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(3S,9aR)-3-(4-aminobutyl)-8-[(5-chlorothiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
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Synonyms
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(3S,9aR)-3-(4-aminobutyl)-8-[(5-chloro-2-thienyl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione
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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)
Acid pKa
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10.739085
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.716777
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LogD (pH = 7.4)
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-1.672997
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Log P
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0.39460263
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Molar Refractivity
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93.5724 cm3
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Polarizability
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37.083504 Å3
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Polar Surface Area
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78.67 Å2
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Rotatable Bonds
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6
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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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2
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Log P
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1.68
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LOG S
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0.27
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Polar Surface Area
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78.67 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent