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2-methoxy-1-[1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

ChemBase ID: 470226
Molecular Formular: C17H22N6O3S
Molecular Mass: 390.45998
Monoisotopic Mass: 390.14740959
SMILES and InChIs

SMILES:
C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1c(nns1)C)CC2
Canonical SMILES:
COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1snnc1C)nc[nH]2
InChI:
InChI=1S/C17H22N6O3S/c1-11-14(27-21-20-11)16(25)22-7-4-17(5-8-22)15-12(18-10-19-15)3-6-23(17)13(24)9-26-2/h10H,3-9H2,1-2H3,(H,18,19)
InChIKey:
GQKLIEUYXFRAAX-UHFFFAOYSA-N

Cite this record

CBID:470226 http://www.chembase.cn/molecule-470226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-1-[1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
IUPAC Traditional name
2-methoxy-1-[1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
Synonyms
5-(methoxyacetyl)-1'-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33918976 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 12.349955  H Acceptors
H Donor LogD (pH = 5.5) -1.6043649 
LogD (pH = 7.4) -1.1619189  Log P -1.1498253 
Molar Refractivity 100.1616 cm3 Polarizability 37.301003 Å3
Polar Surface Area 104.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.92  LOG S -2.56 
Polar Surface Area 104.31 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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