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164266053 molecular structure
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(3R,3'S,3'aS,6'aR)-5'-(4-butylphenyl)-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: 210143
Molecular Formular: C26H29N3O3S
Molecular Mass: 463.59176
Monoisotopic Mass: 463.1929628
SMILES and InChIs

SMILES:
[C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)CCCC)[C@@H](N1)CCSC)C(=O)Nc1c2cccc1
Canonical SMILES:
CSCC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)CCCC)C(=O)Nc1c2cccc1
InChI:
InChI=1S/C26H29N3O3S/c1-3-4-7-16-10-12-17(13-11-16)29-23(30)21-20(14-15-33-2)28-26(22(21)24(29)31)18-8-5-6-9-19(18)27-25(26)32/h5-6,8-13,20-22,28H,3-4,7,14-15H2,1-2H3,(H,27,32)/t20-,21+,22-,26-/m0/s1
InChIKey:
ZWQFXVINZGDZRP-MSZDEVHKSA-N

Cite this record

CBID:210143 http://www.chembase.cn/molecule-210143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,3'S,3'aS,6'aR)-5'-(4-butylphenyl)-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
(3R,3'S,3'aS,6'aR)-5'-(4-butylphenyl)-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
164266053
PubChem CID
16403144

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 16403144 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.532072  H Acceptors
H Donor LogD (pH = 5.5) 1.6767943 
LogD (pH = 7.4) 3.4091873  Log P 4.1234264 
Molar Refractivity 130.8031 cm3 Polarizability 50.481094 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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