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164266102 molecular structure
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(3R,3'R,3'aS,6'aR)-5'-benzyl-3'-(hydroxymethyl)-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: 210192
Molecular Formular: C21H19N3O4
Molecular Mass: 377.39326
Monoisotopic Mass: 377.1375561
SMILES and InChIs

SMILES:
N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CO)Cc1ccccc1
Canonical SMILES:
OC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2cccc1
InChI:
InChI=1S/C21H19N3O4/c25-11-15-16-17(19(27)24(18(16)26)10-12-6-2-1-3-7-12)21(23-15)13-8-4-5-9-14(13)22-20(21)28/h1-9,15-17,23,25H,10-11H2,(H,22,28)/t15-,16+,17-,21-/m0/s1
InChIKey:
HQQYQASDYPZIRL-DLRJPAPCSA-N

Cite this record

CBID:210192 http://www.chembase.cn/molecule-210192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,3'R,3'aS,6'aR)-5'-benzyl-3'-(hydroxymethyl)-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
(3R,3'R,3'aS,6'aR)-5'-benzyl-3'-(hydroxymethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
PubChem SID
164266102
PubChem CID
11876440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11876440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.499028  H Acceptors
H Donor LogD (pH = 5.5) -1.252941 
LogD (pH = 7.4) 0.3376064  Log P 0.64447534 
Molar Refractivity 101.2489 cm3 Polarizability 38.949085 Å3
Polar Surface Area 98.74 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

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