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(3S,9aR)-8-(4-chlorobenzenesulfonyl)-3-(1H-imidazol-4-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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ChemBase ID:
323309
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Molecular Formular:
C17H18ClN5O4S
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Molecular Mass:
423.87392
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Monoisotopic Mass:
423.07680276
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)Cc2nc[nH]c2)CC1)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)S(=O)(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1nc[nH]c1
InChI:
InChI=1S/C17H18ClN5O4S/c18-11-1-3-13(4-2-11)28(26,27)22-5-6-23-15(9-22)16(24)21-14(17(23)25)7-12-8-19-10-20-12/h1-4,8,10,14-15H,5-7,9H2,(H,19,20)(H,21,24)/t14-,15+/m0/s1
InChIKey:
PWAGOXLOBANLGJ-LSDHHAIUSA-N
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Cite this record
CBID:323309 http://www.chembase.cn/molecule-323309.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,9aR)-8-(4-chlorobenzenesulfonyl)-3-(1H-imidazol-4-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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IUPAC Traditional name
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(3S,9aR)-8-(4-chlorobenzenesulfonyl)-3-(1H-imidazol-4-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
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Synonyms
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(3S*,9aR*)-8-[(4-chlorophenyl)sulfonyl]-3-(1H-imidazol-4-ylmethyl)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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9.787642
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-1.133208
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LogD (pH = 7.4)
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-0.4028969
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Log P
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-0.35086662
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Molar Refractivity
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100.615 cm3
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Polarizability
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39.758915 Å3
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Polar Surface Area
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115.47 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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0.7
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LOG S
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-1.33
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Polar Surface Area
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115.47 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent