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(3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-3'-(2-methylpropyl)-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
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ChemBase ID:
210181
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Molecular Formular:
C25H27N3O4
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Molecular Mass:
433.49958
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Monoisotopic Mass:
433.20015636
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SMILES and InChIs
SMILES:
N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)CC(C)C)Cc1c(OC)cccc1
Canonical SMILES:
COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(C)C)C(=O)Nc2c1cccc2
InChI:
InChI=1S/C25H27N3O4/c1-14(2)12-18-20-21(25(27-18)16-9-5-6-10-17(16)26-24(25)31)23(30)28(22(20)29)13-15-8-4-7-11-19(15)32-3/h4-11,14,18,20-21,27H,12-13H2,1-3H3,(H,26,31)/t18?,20-,21+,25?/m1/s1
InChIKey:
HJECLTDIELNFIK-AQDYNUDPSA-N
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Cite this record
CBID:210181 http://www.chembase.cn/molecule-210181.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-3'-(2-methylpropyl)-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
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IUPAC Traditional name
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(3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-3'-(2-methylpropyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-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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12.501785
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.19001238
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LogD (pH = 7.4)
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1.9181088
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Log P
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2.7878242
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Molar Refractivity
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119.842 cm3
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Polarizability
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46.35482 Å3
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Polar Surface Area
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87.74 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