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4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-7-chloro-5-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]-5'-yl]benzamide
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ChemBase ID:
210079
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Molecular Formular:
C23H20ClN5O5
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Molecular Mass:
481.8884
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Monoisotopic Mass:
481.11529645
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SMILES and InChIs
SMILES:
C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)N)cc3)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2Cl)C
Canonical SMILES:
NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)C(=O)N)C(=O)Nc1c2cc(C)cc1Cl
InChI:
InChI=1S/C23H20ClN5O5/c1-9-6-12-18(13(24)7-9)27-22(34)23(12)17-16(14(28-23)8-15(25)30)20(32)29(21(17)33)11-4-2-10(3-5-11)19(26)31/h2-7,14,16-17,28H,8H2,1H3,(H2,25,30)(H2,26,31)(H,27,34)/t14?,16-,17+,23?/m1/s1
InChIKey:
SFUCAXVKIFFVGA-MUVRRHMPSA-N
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Cite this record
CBID:210079 http://www.chembase.cn/molecule-210079.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-7-chloro-5-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]-5'-yl]benzamide
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IUPAC Traditional name
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4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-7-chloro-5-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzamide
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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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11.310854
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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-1.6029124
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LogD (pH = 7.4)
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-0.09027449
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Log P
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0.14422245
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Molar Refractivity
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121.6522 cm3
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Polarizability
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46.127808 Å3
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Polar Surface Area
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164.69 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