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164265987 molecular structure
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4-[(3R,3'S,3'aS,6'aR)-3'-(carbamoylmethyl)-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]-5'-yl]phenyl acetate

ChemBase ID: 210077
Molecular Formular: C23H20N4O6
Molecular Mass: 448.4281
Monoisotopic Mass: 448.13828438
SMILES and InChIs

SMILES:
[C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@@H](N1)CC(=O)N)C(=O)Nc1c2cccc1
Canonical SMILES:
NC(=O)C[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)OC(=O)C)C(=O)Nc1c2cccc1
InChI:
InChI=1S/C23H20N4O6/c1-11(28)33-13-8-6-12(7-9-13)27-20(30)18-16(10-17(24)29)26-23(19(18)21(27)31)14-4-2-3-5-15(14)25-22(23)32/h2-9,16,18-19,26H,10H2,1H3,(H2,24,29)(H,25,32)/t16-,18+,19-,23-/m0/s1
InChIKey:
NWBCSTDYTQBICF-FAODYONGSA-N

Cite this record

CBID:210077 http://www.chembase.cn/molecule-210077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3R,3'S,3'aS,6'aR)-3'-(carbamoylmethyl)-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]-5'-yl]phenyl acetate
IUPAC Traditional name
4-[(3R,3'S,3'aS,6'aR)-3'-(carbamoylmethyl)-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate
PubChem SID
164265987
PubChem CID
16403105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.522437  H Acceptors
H Donor LogD (pH = 5.5) -2.0687456 
LogD (pH = 7.4) -0.50054634  Log P -0.21662293 
Molar Refractivity 113.8602 cm3 Polarizability 44.026207 Å3
Polar Surface Area 147.9 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

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PATENTS

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