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164280734 molecular structure
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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

ChemBase ID: 224824
Molecular Formular: C19H25N3O3
Molecular Mass: 343.4201
Monoisotopic Mass: 343.18959168
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

Cite this record

CBID:224824 http://www.chembase.cn/molecule-224824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
PubChem SID
164280734
PubChem CID
51685736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51685736 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.501015  H Acceptors
H Donor LogD (pH = 5.5) -1.7986826 
LogD (pH = 7.4) -0.024761515  Log P 0.82132787 
Molar Refractivity 96.0805 cm3 Polarizability 36.71041 Å3
Polar Surface Area 70.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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