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1-(2-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1-methylurea

ChemBase ID: 370093
Molecular Formular: C19H28N6O3
Molecular Mass: 388.46402
Monoisotopic Mass: 388.22228879
SMILES and InChIs

SMILES:
C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)CN(C(=O)N)C)CC2
Canonical SMILES:
NC(=O)N(CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)C
InChI:
InChI=1S/C19H28N6O3/c1-23(18(20)28)11-15(26)24-9-6-19(7-10-24)16-14(21-12-22-16)5-8-25(19)17(27)13-3-2-4-13/h12-13H,2-11H2,1H3,(H2,20,28)(H,21,22)
InChIKey:
JRLDEFYBPURTOZ-UHFFFAOYSA-N

Cite this record

CBID:370093 http://www.chembase.cn/molecule-370093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1-methylurea
IUPAC Traditional name
1-(2-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1-methylurea
Synonyms
N-{2-[5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}-N-methylurea

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 12.349594  H Acceptors
H Donor LogD (pH = 5.5) -2.1277673 
LogD (pH = 7.4) -1.6853075  Log P -1.6732132 
Molar Refractivity 102.7412 cm3 Polarizability 39.2616 Å3
Polar Surface Area 115.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.98  LOG S -2.5 
Polar Surface Area 115.63 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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