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N-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide
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ChemBase ID:
410141
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Molecular Formular:
C22H21F2N3O4
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Molecular Mass:
429.4166464
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Monoisotopic Mass:
429.15001261
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SMILES and InChIs
SMILES:
N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(c(F)ccc1)F)C2)COCc1ccccc1
Canonical SMILES:
O=C1[C@H](COCc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cccc(c1F)F
InChI:
InChI=1S/C22H21F2N3O4/c23-16-8-4-7-15(19(16)24)20(28)25-14-9-18-21(29)26-17(22(30)27(18)10-14)12-31-11-13-5-2-1-3-6-13/h1-8,14,17-18H,9-12H2,(H,25,28)(H,26,29)/t14-,17-,18-/m0/s1
InChIKey:
OVWRJQRGWFOWGM-WBAXXEDZSA-N
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Cite this record
CBID:410141 http://www.chembase.cn/molecule-410141.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide
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IUPAC Traditional name
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N-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide
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Synonyms
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N-{(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-2,3-difluorobenzamide
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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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9.489585
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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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1.2241234
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LogD (pH = 7.4)
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1.2210463
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Log P
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1.2241627
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Molar Refractivity
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106.7139 cm3
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Polarizability
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40.468918 Å3
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Polar Surface Area
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87.74 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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2.12
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LOG S
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-3.39
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Polar Surface Area
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87.74 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