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(3S,3'aR,8'aS,8'bS)-2'-(4-acetylphenyl)-5-bromo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
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ChemBase ID:
200710
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Molecular Formular:
C24H20BrN3O4
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Molecular Mass:
494.3373
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Monoisotopic Mass:
493.06371814
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SMILES and InChIs
SMILES:
[C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)Br
Canonical SMILES:
Brc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)C(=O)C
InChI:
InChI=1S/C24H20BrN3O4/c1-12(29)13-4-7-15(8-5-13)28-21(30)19-18-3-2-10-27(18)24(20(19)22(28)31)16-11-14(25)6-9-17(16)26-23(24)32/h4-9,11,18-20H,2-3,10H2,1H3,(H,26,32)/t18-,19+,20-,24+/m0/s1
InChIKey:
GCHIRDLXNRFFTK-CMCWBKRRSA-N
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Cite this record
CBID:200710 http://www.chembase.cn/molecule-200710.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,3'aR,8'aS,8'bS)-2'-(4-acetylphenyl)-5-bromo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
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IUPAC Traditional name
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(3S,3'aR,8'aS,8'bS)-2'-(4-acetylphenyl)-5-bromo-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
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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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11.459305
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.9221922
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LogD (pH = 7.4)
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2.3730087
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Log P
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2.3833082
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Molar Refractivity
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120.9829 cm3
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Polarizability
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45.972744 Å3
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Polar Surface Area
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86.79 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Isomers
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Show
data source
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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