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1'-(3-methyl-1,2-oxazole-5-carbonyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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ChemBase ID:
360052
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Molecular Formular:
C20H27N5O2
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Molecular Mass:
369.46068
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Monoisotopic Mass:
369.21647513
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SMILES and InChIs
SMILES:
c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC=C(C)C)CC2)onc(c1)C
Canonical SMILES:
CC(=CCN1CCc2c(C31CCN(CC3)C(=O)c1onc(c1)C)nc[nH]2)C
InChI:
InChI=1S/C20H27N5O2/c1-14(2)4-8-25-9-5-16-18(22-13-21-16)20(25)6-10-24(11-7-20)19(26)17-12-15(3)23-27-17/h4,12-13H,5-11H2,1-3H3,(H,21,22)
InChIKey:
JKYINAIXIFGXCK-UHFFFAOYSA-N
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Cite this record
CBID:360052 http://www.chembase.cn/molecule-360052.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1'-(3-methyl-1,2-oxazole-5-carbonyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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IUPAC Traditional name
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1'-(3-methyl-1,2-oxazole-5-carbonyl)-5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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Synonyms
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5-(3-methylbut-2-en-1-yl)-1'-[(3-methylisoxazol-5-yl)carbonyl]-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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12.955194
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.90658873
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LogD (pH = 7.4)
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0.439863
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Log P
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0.72201747
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Molar Refractivity
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105.7926 cm3
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Polarizability
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39.1855 Å3
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Polar Surface Area
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78.26 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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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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Log P
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0.37
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LOG S
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-2.2
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Polar Surface Area
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78.26 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent