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(2'R,3R,7'aS)-2-oxo-N-phenyl-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide
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ChemBase ID:
224688
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Molecular Formular:
C21H21N3O2
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Molecular Mass:
347.41034
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Monoisotopic Mass:
347.16337693
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SMILES and InChIs
SMILES:
[C@@]12([C@H](C(=O)Nc3ccccc3)C[C@H]3N1CCC3)C(=O)Nc1c2cccc1
Canonical SMILES:
O=C([C@@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cccc1)CCC2)Nc1ccccc1
InChI:
InChI=1S/C21H21N3O2/c25-19(22-14-7-2-1-3-8-14)17-13-15-9-6-12-24(15)21(17)16-10-4-5-11-18(16)23-20(21)26/h1-5,7-8,10-11,15,17H,6,9,12-13H2,(H,22,25)(H,23,26)/t15-,17-,21-/m0/s1
InChIKey:
BGNAVPVVCKLCJF-WJPUGNRLSA-N
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Cite this record
CBID:224688 http://www.chembase.cn/molecule-224688.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2'R,3R,7'aS)-2-oxo-N-phenyl-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide
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IUPAC Traditional name
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(2'R,3R,7'aS)-2-oxo-N-phenyl-1',2',5',6',7',7'a-hexahydro-1H-spiro[indole-3,3'-pyrrolizine]-2'-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.484452
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.29493243
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LogD (pH = 7.4)
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2.064999
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Log P
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2.825912
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Molar Refractivity
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101.73 cm3
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Polarizability
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38.223705 Å3
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Polar Surface Area
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61.44 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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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent