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(2'R,3R,7'aS)-N-(3-methoxypropyl)-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide
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ChemBase ID:
224824
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Molecular Formular:
C19H25N3O3
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Molecular Mass:
343.4201
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Monoisotopic Mass:
343.18959168
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SMILES and InChIs
SMILES:
[C@@]12([C@@H](C[C@H]3N1CCC3)C(=O)NCCCOC)C(=O)Nc1c2cccc1
Canonical SMILES:
COCCCNC(=O)[C@@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cccc1)CCC2
InChI:
InChI=1S/C19H25N3O3/c1-25-11-5-9-20-17(23)15-12-13-6-4-10-22(13)19(15)14-7-2-3-8-16(14)21-18(19)24/h2-3,7-8,13,15H,4-6,9-12H2,1H3,(H,20,23)(H,21,24)/t13-,15-,19-/m0/s1
InChIKey:
ZDILUDXOCRQYNR-RFUYNDQBSA-N
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Cite this record
CBID:224824 http://www.chembase.cn/molecule-224824.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2'R,3R,7'aS)-N-(3-methoxypropyl)-2-oxo-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)-N-(3-methoxypropyl)-2-oxo-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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12.501015
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.7986826
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LogD (pH = 7.4)
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-0.024761515
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Log P
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0.82132787
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Molar Refractivity
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96.0805 cm3
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Polarizability
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36.71041 Å3
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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5
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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