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2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
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ChemBase ID:
450047
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Molecular Formular:
C18H26N6O2S
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Molecular Mass:
390.50304
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Monoisotopic Mass:
390.1837951
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SMILES and InChIs
SMILES:
C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CSc1oc(nn1)C)CC2
Canonical SMILES:
CCCN1CCc2c(C31CCN(CC3)C(=O)CSc1nnc(o1)C)nc[nH]2
InChI:
InChI=1S/C18H26N6O2S/c1-3-7-24-8-4-14-16(20-12-19-14)18(24)5-9-23(10-6-18)15(25)11-27-17-22-21-13(2)26-17/h12H,3-11H2,1-2H3,(H,19,20)
InChIKey:
BSHWVPBZYYHALW-UHFFFAOYSA-N
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Cite this record
CBID:450047 http://www.chembase.cn/molecule-450047.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
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IUPAC Traditional name
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2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
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Synonyms
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1'-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.955414
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-2.5238154
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LogD (pH = 7.4)
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-0.97393095
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Log P
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-0.24977688
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Molar Refractivity
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106.6105 cm3
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Polarizability
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40.041424 Å3
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Polar Surface Area
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91.15 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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0.85
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LOG S
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-2.77
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Polar Surface Area
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91.15 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent