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164265986 molecular structure
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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

ChemBase ID: 210076
Molecular Formular: C23H29N3O3S
Molecular Mass: 427.55966
Monoisotopic Mass: 427.1929628
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

Cite this record

CBID:210076 http://www.chembase.cn/molecule-210076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
PubChem SID
164265986
PubChem CID
16403104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.842035  H Acceptors
H Donor LogD (pH = 5.5) 0.508913 
LogD (pH = 7.4) 2.2432418  Log P 2.999885 
Molar Refractivity 118.6769 cm3 Polarizability 45.6355 Å3
Polar Surface Area 78.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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