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3-[(3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-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]propanamide
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ChemBase ID:
210194
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Molecular Formular:
C24H22N4O6
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Molecular Mass:
462.45468
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Monoisotopic Mass:
462.15393444
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SMILES and InChIs
SMILES:
N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCC(=O)N)Cc1cc2c(OCO2)cc1
Canonical SMILES:
NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1
InChI:
InChI=1S/C24H22N4O6/c25-18(29)8-6-15-19-20(24(27-15)13-3-1-2-4-14(13)26-23(24)32)22(31)28(21(19)30)10-12-5-7-16-17(9-12)34-11-33-16/h1-5,7,9,15,19-20,27H,6,8,10-11H2,(H2,25,29)(H,26,32)/t15-,19+,20-,24-/m0/s1
InChIKey:
OVNMWEJNPBPDFJ-ODSAXCBOSA-N
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Cite this record
CBID:210194 http://www.chembase.cn/molecule-210194.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)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-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]propanamide
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IUPAC Traditional name
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3-[(3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-2,4',6'-trioxo-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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12.50129
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-2.2541933
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LogD (pH = 7.4)
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-0.52285457
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Log P
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0.15452543
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Molar Refractivity
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118.0847 cm3
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Polarizability
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45.754803 Å3
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Polar Surface Area
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140.06 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