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

ChemBase ID: 510076
Molecular Formular: C24H28N4O4
Molecular Mass: 436.50352
Monoisotopic Mass: 436.2110554
SMILES and InChIs

SMILES:
N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)CC)Cc1ccc(cc1)OC
Canonical SMILES:
CCc1ccc(cc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)OC
InChI:
InChI=1S/C24H28N4O4/c1-3-15-4-8-17(9-5-15)25-24(31)26-18-13-21-22(29)27-20(23(30)28(21)14-18)12-16-6-10-19(32-2)11-7-16/h4-11,18,20-21H,3,12-14H2,1-2H3,(H,27,29)(H2,25,26,31)/t18-,20-,21-/m0/s1
InChIKey:
VDUZURYNIHQZSO-JBACZVJFSA-N

Cite this record

CBID:510076 http://www.chembase.cn/molecule-510076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40467668 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 10.893706  H Acceptors
H Donor LogD (pH = 5.5) 2.1282372 
LogD (pH = 7.4) 2.1281154  Log P 2.128239 
Molar Refractivity 120.5593 cm3 Polarizability 45.93064 Å3
Polar Surface Area 99.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.94  LOG S -3.37 
Polar Surface Area 99.77 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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