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3625-25-0 molecular structure
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5-[(1S,5R)-bicyclo[3.2.1]oct-2-en-3-yl]-5-ethyl-1,3-diazinane-2,4,6-trione

ChemBase ID: 130325
Molecular Formular: C14H18N2O3
Molecular Mass: 262.30432
Monoisotopic Mass: 262.13174245
SMILES and InChIs

SMILES:
O=C1NC(=O)NC(=O)C1(CC)C1=C[C@@H]2C[C@H](C1)CC2
Canonical SMILES:
CCC1(C(=O)NC(=O)NC1=O)C1=C[C@@H]2C[C@H](C1)CC2
InChI:
InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)/t8-,9+/m0/s1
InChIKey:
MKELYWOVSPVORM-DTWKUNHWSA-N

Cite this record

CBID:130325 http://www.chembase.cn/molecule-130325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(1S,5R)-bicyclo[3.2.1]oct-2-en-3-yl]-5-ethyl-1,3-diazinane-2,4,6-trione
IUPAC Traditional name
reposal
Synonyms
Reposal
5-Ethyl-5-(bicyclo(3.2.1)octenyl)barbituric acid
Reposal
CAS Number
3625-25-0
PubChem SID
162224604
PubChem CID
19254
23424090
ATC CODE
N05CA12
CHEMBL
505851
Chemspider ID
10468690
Wikipedia Title
Reposal

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.140075  H Acceptors
H Donor LogD (pH = 5.5) 1.5778445 
LogD (pH = 7.4) 1.5071293  Log P 1.5788268 
Molar Refractivity 68.9467 cm3 Polarizability 26.623905 Å3
Polar Surface Area 75.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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