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N-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide

ChemBase ID: 410141
Molecular Formular: C22H21F2N3O4
Molecular Mass: 429.4166464
Monoisotopic Mass: 429.15001261
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

Cite this record

CBID:410141 http://www.chembase.cn/molecule-410141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide
IUPAC Traditional name
N-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide
Synonyms
N-{(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-2,3-difluorobenzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 24359038 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.489585  H Acceptors
H Donor LogD (pH = 5.5) 1.2241234 
LogD (pH = 7.4) 1.2210463  Log P 1.2241627 
Molar Refractivity 106.7139 cm3 Polarizability 40.468918 Å3
Polar Surface Area 87.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.12  LOG S -3.39 
Polar Surface Area 87.74 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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