Home > Compound List > Compound details
164266002 molecular structure
click picture or here to close

3-[(3R,3'S,3'aS,6'aR)-5'-(2,6-dimethylphenyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

ChemBase ID: 210092
Molecular Formular: C24H24N4O4
Molecular Mass: 432.47176
Monoisotopic Mass: 432.17975527
SMILES and InChIs

SMILES:
N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCC(=O)N)c1c(cccc1C)C
Canonical SMILES:
NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1c(C)cccc1C)C(=O)Nc1c2cccc1
InChI:
InChI=1S/C24H24N4O4/c1-12-6-5-7-13(2)20(12)28-21(30)18-16(10-11-17(25)29)27-24(19(18)22(28)31)14-8-3-4-9-15(14)26-23(24)32/h3-9,16,18-19,27H,10-11H2,1-2H3,(H2,25,29)(H,26,32)/t16-,18+,19-,24-/m0/s1
InChIKey:
JDNBUCYFCINGLN-DOGKRZLPSA-N

Cite this record

CBID:210092 http://www.chembase.cn/molecule-210092.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3R,3'S,3'aS,6'aR)-5'-(2,6-dimethylphenyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
IUPAC Traditional name
3-[(3R,3'S,3'aS,6'aR)-5'-(2,6-dimethylphenyl)-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
PubChem SID
164266002
PubChem CID
16403115

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403115 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.528975  H Acceptors
H Donor LogD (pH = 5.5) -0.91610426 
LogD (pH = 7.4) 0.8140953  Log P 1.4916201 
Molar Refractivity 117.5652 cm3 Polarizability 44.89785 Å3
Polar Surface Area 121.6 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle