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6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
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ChemBase ID:
420266
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Molecular Formular:
C20H19FN4O
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Molecular Mass:
350.3894632
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Monoisotopic Mass:
350.15428947
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SMILES and InChIs
SMILES:
c1(C(=O)N2C[C@@H]3[C@H](C2)CNC3)cn2c(nc(c2)c2ccc(cc2)F)cc1
Canonical SMILES:
Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N1C[C@@H]2[C@H](C1)CNC2
InChI:
InChI=1S/C20H19FN4O/c21-17-4-1-13(2-5-17)18-12-24-9-14(3-6-19(24)23-18)20(26)25-10-15-7-22-8-16(15)11-25/h1-6,9,12,15-16,22H,7-8,10-11H2/t15-,16+
InChIKey:
JUBJAMHTWRUDHH-IYBDPMFKSA-N
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Cite this record
CBID:420266 http://www.chembase.cn/molecule-420266.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
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IUPAC Traditional name
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6-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
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Synonyms
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2-(4-fluorophenyl)-6-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]imidazo[1,2-a]pyridine
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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)
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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-2.00613
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LogD (pH = 7.4)
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-1.7086494
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Log P
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1.4230945
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Molar Refractivity
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98.1036 cm3
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Polarizability
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37.833775 Å3
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Polar Surface Area
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49.64 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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0.93
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LOG S
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-2.55
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Polar Surface Area
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49.64 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