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164265957 molecular structure
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3-[(3'aS,6'aR)-5'-benzyl-7-chloro-5-methyl-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]propanoic acid

ChemBase ID: 210047
Molecular Formular: C24H22ClN3O5
Molecular Mass: 467.90158
Monoisotopic Mass: 467.1247985
SMILES and InChIs

SMILES:
C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)C(N2)CCC(=O)O)C(=O)Nc2c1cc(cc2Cl)C
Canonical SMILES:
OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2cc(C)cc1Cl
InChI:
InChI=1S/C24H22ClN3O5/c1-12-9-14-20(15(25)10-12)26-23(33)24(14)19-18(16(27-24)7-8-17(29)30)21(31)28(22(19)32)11-13-5-3-2-4-6-13/h2-6,9-10,16,18-19,27H,7-8,11H2,1H3,(H,26,33)(H,29,30)/t16?,18-,19+,24?/m1/s1
InChIKey:
SJKJSERKFFLCHQ-VETPGCHDSA-N

Cite this record

CBID:210047 http://www.chembase.cn/molecule-210047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3'aS,6'aR)-5'-benzyl-7-chloro-5-methyl-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]propanoic acid
IUPAC Traditional name
3-[(3'aS,6'aR)-5'-benzyl-7-chloro-5-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid
PubChem SID
164265957
PubChem CID
16403088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5453858  H Acceptors
H Donor LogD (pH = 5.5) -0.016873963 
LogD (pH = 7.4) -0.08462304  Log P -0.016333831 
Molar Refractivity 120.3416 cm3 Polarizability 46.23105 Å3
Polar Surface Area 115.81 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

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