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3-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-phenylphenyl)urea

ChemBase ID: 370034
Molecular Formular: C20H20N4O3
Molecular Mass: 364.3978
Monoisotopic Mass: 364.15354052
SMILES and InChIs

SMILES:
N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Nc1c(c2ccccc2)cccc1
Canonical SMILES:
O=C(Nc1ccccc1c1ccccc1)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
InChI:
InChI=1S/C20H20N4O3/c25-18-11-21-19(26)17-10-14(12-24(17)18)22-20(27)23-16-9-5-4-8-15(16)13-6-2-1-3-7-13/h1-9,14,17H,10-12H2,(H,21,26)(H2,22,23,27)/t14-,17+/m1/s1
InChIKey:
HKJPXCUASOIAHW-PBHICJAKSA-N

Cite this record

CBID:370034 http://www.chembase.cn/molecule-370034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-phenylphenyl)urea
IUPAC Traditional name
3-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-phenylphenyl)urea
Synonyms
N-biphenyl-2-yl-N'-[(7R,8aS)-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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.244534  H Acceptors
H Donor LogD (pH = 5.5) 0.7500542 
LogD (pH = 7.4) 0.74999976  Log P 0.7500549 
Molar Refractivity 100.4772 cm3 Polarizability 39.295715 Å3
Polar Surface Area 90.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.94  LOG S -3.51 
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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INTERNET

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