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3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-chlorophenyl)urea

ChemBase ID: 470760
Molecular Formular: C16H19ClN4O3
Molecular Mass: 350.80006
Monoisotopic Mass: 350.11456817
SMILES and InChIs

SMILES:
N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(Cl)cccc1)CC
Canonical SMILES:
CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1Cl
InChI:
InChI=1S/C16H19ClN4O3/c1-2-11-15(23)21-8-9(7-13(21)14(22)19-11)18-16(24)20-12-6-4-3-5-10(12)17/h3-6,9,11,13H,2,7-8H2,1H3,(H,19,22)(H2,18,20,24)/t9-,11-,13-/m0/s1
InChIKey:
BYTAOXJODBOERG-GAFUQQFSSA-N

Cite this record

CBID:470760 http://www.chembase.cn/molecule-470760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-chlorophenyl)urea
IUPAC Traditional name
3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-chlorophenyl)urea
Synonyms
N-(2-chlorophenyl)-N'-[(3S,7S,8aS)-3-ethyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 10.259289  H Acceptors
H Donor LogD (pH = 5.5) 0.7981541 
LogD (pH = 7.4) 0.79762876  Log P 0.79816085 
Molar Refractivity 89.1637 cm3 Polarizability 34.021812 Å3
Polar Surface Area 90.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.55  LOG S -2.3 
Polar Surface Area 90.54 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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