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(3'aS,6'aR)-5'-cyclopentyl-5,7-dimethyl-3'-[2-(methylsulfanyl)ethyl]-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:
210076
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Molecular Formular:
C23H29N3O3S
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Molecular Mass:
427.55966
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Monoisotopic Mass:
427.1929628
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SMILES and InChIs
SMILES:
C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N2)CCSC)C(=O)Nc2c1cc(cc2C)C
Canonical SMILES:
CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2cc(C)cc1C
InChI:
InChI=1S/C23H29N3O3S/c1-12-10-13(2)19-15(11-12)23(22(29)24-19)18-17(16(25-23)8-9-30-3)20(27)26(21(18)28)14-6-4-5-7-14/h10-11,14,16-18,25H,4-9H2,1-3H3,(H,24,29)/t16?,17-,18+,23?/m1/s1
InChIKey:
KIYSKRKTROCGKB-VQFNIZELSA-N
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Cite this record
CBID:210076 http://www.chembase.cn/molecule-210076.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3'aS,6'aR)-5'-cyclopentyl-5,7-dimethyl-3'-[2-(methylsulfanyl)ethyl]-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'-cyclopentyl-5,7-dimethyl-3'-[2-(methylsulfanyl)ethyl]-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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12.842035
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.508913
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LogD (pH = 7.4)
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2.2432418
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Log P
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2.999885
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Molar Refractivity
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118.6769 cm3
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Polarizability
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45.6355 Å3
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Polar Surface Area
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78.51 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