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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
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ChemBase ID:
210047
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Molecular Formular:
C24H22ClN3O5
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Molecular Mass:
467.90158
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Monoisotopic Mass:
467.1247985
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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
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Cite this record
CBID:210047 http://www.chembase.cn/molecule-210047.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.5453858
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-0.016873963
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LogD (pH = 7.4)
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-0.08462304
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Log P
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-0.016333831
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Molar Refractivity
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120.3416 cm3
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Polarizability
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46.23105 Å3
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Polar Surface Area
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115.81 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent