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N-cyclopropyl-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-4-carboxamide
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ChemBase ID:
320157
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Molecular Formular:
C21H23N5O2
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Molecular Mass:
377.43962
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Monoisotopic Mass:
377.185175
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SMILES and InChIs
SMILES:
C12(C(=O)Nc3c(N1)cccc3)CCN(c1cc(C(=O)NC3CC3)ccn1)CC2
Canonical SMILES:
O=C1Nc2ccccc2NC21CCN(CC2)c1nccc(c1)C(=O)NC1CC1
InChI:
InChI=1S/C21H23N5O2/c27-19(23-15-5-6-15)14-7-10-22-18(13-14)26-11-8-21(9-12-26)20(28)24-16-3-1-2-4-17(16)25-21/h1-4,7,10,13,15,25H,5-6,8-9,11-12H2,(H,23,27)(H,24,28)
InChIKey:
VZBVPROANZJWGC-UHFFFAOYSA-N
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Cite this record
CBID:320157 http://www.chembase.cn/molecule-320157.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclopropyl-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-4-carboxamide
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IUPAC Traditional name
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N-cyclopropyl-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-4-carboxamide
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Synonyms
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N-cyclopropyl-2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)isonicotinamide
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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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12.958209
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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1.3873141
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LogD (pH = 7.4)
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1.446981
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Log P
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1.4478028
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Molar Refractivity
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109.888 cm3
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Polarizability
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39.735996 Å3
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Polar Surface Area
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86.36 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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3
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H Donor
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3
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Log P
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-0.89
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LOG S
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-2.5
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Polar Surface Area
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86.36 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