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(3S,9aR)-3-benzyl-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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ChemBase ID:
470499
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Molecular Formular:
C21H18F3N3O3
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Molecular Mass:
417.3811296
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Monoisotopic Mass:
417.13002611
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SMILES and InChIs
SMILES:
N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
Canonical SMILES:
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)c(cc1F)F
InChI:
InChI=1S/C21H18F3N3O3/c22-14-10-16(24)15(23)9-13(14)20(29)26-6-7-27-18(11-26)19(28)25-17(21(27)30)8-12-4-2-1-3-5-12/h1-5,9-10,17-18H,6-8,11H2,(H,25,28)/t17-,18+/m0/s1
InChIKey:
PSMXZDCLXCJYMQ-ZWKOTPCHSA-N
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Cite this record
CBID:470499 http://www.chembase.cn/molecule-470499.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,9aR)-3-benzyl-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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IUPAC Traditional name
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(3S,9aR)-3-benzyl-8-(2,4,5-trifluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
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Synonyms
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(3S,9aR)-3-benzyl-8-(2,4,5-trifluorobenzoyl)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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9.167211
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.8063679
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LogD (pH = 7.4)
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1.7999362
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Log P
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1.8064506
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Molar Refractivity
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101.0029 cm3
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Polarizability
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37.685303 Å3
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Polar Surface Area
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69.72 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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3
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H Donor
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1
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Log P
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2.35
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LOG S
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-2.84
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Polar Surface Area
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69.72 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