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2-[(3'aS,6'aR)-7-chloro-5'-[(4-methoxyphenyl)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]acetamide
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ChemBase ID:
210214
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Molecular Formular:
C23H21ClN4O5
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Molecular Mass:
468.88964
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Monoisotopic Mass:
468.12004747
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SMILES and InChIs
SMILES:
C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N1)CC(=O)N)C(=O)Nc1c2cccc1Cl
Canonical SMILES:
COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1cccc2Cl
InChI:
InChI=1S/C23H21ClN4O5/c1-33-12-7-5-11(6-8-12)10-28-20(30)17-15(9-16(25)29)27-23(18(17)21(28)31)13-3-2-4-14(24)19(13)26-22(23)32/h2-8,15,17-18,27H,9-10H2,1H3,(H2,25,29)(H,26,32)/t15?,17-,18+,23?/m1/s1
InChIKey:
WRKDYLMLFCNVHJ-IBBBCHJRSA-N
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Cite this record
CBID:210214 http://www.chembase.cn/molecule-210214.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(3'aS,6'aR)-7-chloro-5'-[(4-methoxyphenyl)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]acetamide
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IUPAC Traditional name
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2-[(3'aS,6'aR)-7-chloro-5'-[(4-methoxyphenyl)methyl]-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide
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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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11.537627
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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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-1.0367103
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LogD (pH = 7.4)
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0.46428746
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Log P
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0.6890042
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Molar Refractivity
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118.8308 cm3
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Polarizability
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45.85781 Å3
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Polar Surface Area
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130.83 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