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(3S,9aR)-8-(3,5-difluorobenzoyl)-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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ChemBase ID:
323915
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Molecular Formular:
C17H19F2N3O3
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Molecular Mass:
351.3478664
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Monoisotopic Mass:
351.13944792
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SMILES and InChIs
SMILES:
N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(C(=O)c1cc(cc(c1)F)F)CC2
Canonical SMILES:
O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)cc(c1)F
InChI:
InChI=1S/C17H19F2N3O3/c1-9(2)14-17(25)22-4-3-21(8-13(22)15(23)20-14)16(24)10-5-11(18)7-12(19)6-10/h5-7,9,13-14H,3-4,8H2,1-2H3,(H,20,23)/t13-,14+/m1/s1
InChIKey:
YHBIRUQMNNBJNF-KGLIPLIRSA-N
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Cite this record
CBID:323915 http://www.chembase.cn/molecule-323915.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,9aR)-8-(3,5-difluorobenzoyl)-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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IUPAC Traditional name
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(3S,9aR)-8-(3,5-difluorobenzoyl)-3-isopropyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
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Synonyms
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(3S,9aR)-8-(3,5-difluorobenzoyl)-3-isopropyltetrahydro-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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9.650112
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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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0.8948903
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LogD (pH = 7.4)
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0.8927612
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Log P
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0.89491755
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Molar Refractivity
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85.1631 cm3
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Polarizability
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32.08437 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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2
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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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1.77
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LOG S
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-1.58
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Polar Surface Area
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69.72 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