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5-cyclopropanecarbonyl-1'-(1,3-thiazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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ChemBase ID:
340269
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Molecular Formular:
C18H21N5O2S
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Molecular Mass:
371.45664
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Monoisotopic Mass:
371.14159594
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SMILES and InChIs
SMILES:
C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ncsc1)CC2
Canonical SMILES:
O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cscn1)nc[nH]2)C1CC1
InChI:
InChI=1S/C18H21N5O2S/c24-16(12-1-2-12)23-6-3-13-15(20-10-19-13)18(23)4-7-22(8-5-18)17(25)14-9-26-11-21-14/h9-12H,1-8H2,(H,19,20)
InChIKey:
WCSURPNAINCRMD-UHFFFAOYSA-N
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Cite this record
CBID:340269 http://www.chembase.cn/molecule-340269.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-cyclopropanecarbonyl-1'-(1,3-thiazole-4-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'-(1,3-thiazole-4-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'-(1,3-thiazol-4-ylcarbonyl)-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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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.4583656
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LogD (pH = 7.4)
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-0.015905937
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Log P
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-0.0038116674
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Molar Refractivity
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97.2702 cm3
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Polarizability
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36.723194 Å3
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Polar Surface Area
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82.19 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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4
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H Donor
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1
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Log P
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-0.32
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LOG S
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-2.94
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Polar Surface Area
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82.19 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