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164265971 molecular structure
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(3'aS,6'aR)-3'-benzyl-5'-cyclopentyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

ChemBase ID: 210061
Molecular Formular: C25H25N3O3
Molecular Mass: 415.4843
Monoisotopic Mass: 415.18959168
SMILES and InChIs

SMILES:
C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N1)Cc1ccccc1)C(=O)Nc1c2cccc1
Canonical SMILES:
O=C1N(C2CCCC2)C(=O)[C@@H]2[C@H]1C(Cc1ccccc1)NC12C(=O)Nc2c1cccc2
InChI:
InChI=1S/C25H25N3O3/c29-22-20-19(14-15-8-2-1-3-9-15)27-25(17-12-6-7-13-18(17)26-24(25)31)21(20)23(30)28(22)16-10-4-5-11-16/h1-3,6-9,12-13,16,19-21,27H,4-5,10-11,14H2,(H,26,31)/t19?,20-,21+,25?/m1/s1
InChIKey:
QBDRECKUDUUQCL-CCQQUTMYSA-N

Cite this record

CBID:210061 http://www.chembase.cn/molecule-210061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3'aS,6'aR)-3'-benzyl-5'-cyclopentyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
IUPAC Traditional name
(3'aS,6'aR)-3'-benzyl-5'-cyclopentyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
PubChem SID
164265971
PubChem CID
16403095

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403095 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.501662  H Acceptors
H Donor LogD (pH = 5.5) 0.46767178 
LogD (pH = 7.4) 2.2017264  Log P 2.9779403 
Molar Refractivity 116.1248 cm3 Polarizability 44.94673 Å3
Polar Surface Area 78.51 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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PATENTS

PATENTS

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