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3-[(3R,3'S,3'aS,6'aR)-2,4',6'-trioxo-5'-phenyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
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ChemBase ID:
210259
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Molecular Formular:
C22H20N4O4
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Molecular Mass:
404.4186
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Monoisotopic Mass:
404.14845514
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SMILES and InChIs
SMILES:
[C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)[C@@H](N1)CCC(=O)N)C(=O)Nc1c2cccc1
Canonical SMILES:
NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccccc1)C(=O)Nc1c2cccc1
InChI:
InChI=1S/C22H20N4O4/c23-16(27)11-10-15-17-18(20(29)26(19(17)28)12-6-2-1-3-7-12)22(25-15)13-8-4-5-9-14(13)24-21(22)30/h1-9,15,17-18,25H,10-11H2,(H2,23,27)(H,24,30)/t15-,17+,18-,22-/m0/s1
InChIKey:
RFMIGOSRXUAXGJ-PBWVOLNLSA-N
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Cite this record
CBID:210259 http://www.chembase.cn/molecule-210259.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(3R,3'S,3'aS,6'aR)-2,4',6'-trioxo-5'-phenyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
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IUPAC Traditional name
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3-[(3R,3'S,3'aS,6'aR)-2,4',6'-trioxo-5'-phenyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
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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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11.530243
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.9429474
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LogD (pH = 7.4)
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-0.21274473
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Log P
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0.4647773
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Molar Refractivity
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107.4828 cm3
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Polarizability
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41.375706 Å3
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Polar Surface Area
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121.6 Å2
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Rotatable Bonds
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4
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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