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5-cyclopropanecarbonyl-1'-(3-methylthiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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ChemBase ID:
370211
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Molecular Formular:
C20H24N4O2S
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Molecular Mass:
384.49516
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Monoisotopic Mass:
384.16199703
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SMILES and InChIs
SMILES:
C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(ccs1)C)CC2
Canonical SMILES:
O=C(N1CCc2c(C31CCN(CC3)C(=O)c1sccc1C)nc[nH]2)C1CC1
InChI:
InChI=1S/C20H24N4O2S/c1-13-5-11-27-16(13)19(26)23-9-6-20(7-10-23)17-15(21-12-22-17)4-8-24(20)18(25)14-2-3-14/h5,11-12,14H,2-4,6-10H2,1H3,(H,21,22)
InChIKey:
IFUKYFLSHIMKEA-UHFFFAOYSA-N
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Cite this record
CBID:370211 http://www.chembase.cn/molecule-370211.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-cyclopropanecarbonyl-1'-(3-methylthiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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IUPAC Traditional name
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5-cyclopropanecarbonyl-1'-(3-methylthiophene-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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Synonyms
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5-(cyclopropylcarbonyl)-1'-[(3-methyl-2-thienyl)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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12.349971
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.9232945
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LogD (pH = 7.4)
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1.3657538
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Log P
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1.377848
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Molar Refractivity
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104.3649 cm3
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Polarizability
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39.316692 Å3
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Polar Surface Area
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69.3 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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1.3
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LOG S
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-3.11
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Polar Surface Area
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69.3 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent