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164266049 molecular structure
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(3S,3'aR,8'aS,8'bS)-5-chloro-2'-(2,5-dimethoxyphenyl)-7-methyl-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

ChemBase ID: 210139
Molecular Formular: C25H24ClN3O5
Molecular Mass: 481.92816
Monoisotopic Mass: 481.14044856
SMILES and InChIs

SMILES:
N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cc(cc1C)Cl)c1cc(ccc1OC)OC
Canonical SMILES:
COc1ccc(cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(Cl)cc2C)OC
InChI:
InChI=1S/C25H24ClN3O5/c1-12-9-13(26)10-15-21(12)27-24(32)25(15)20-19(16-5-4-8-28(16)25)22(30)29(23(20)31)17-11-14(33-2)6-7-18(17)34-3/h6-7,9-11,16,19-20H,4-5,8H2,1-3H3,(H,27,32)/t16-,19+,20-,25+/m0/s1
InChIKey:
XYAASOAOHSKPSK-KHTISZTLSA-N

Cite this record

CBID:210139 http://www.chembase.cn/molecule-210139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,3'aR,8'aS,8'bS)-5-chloro-2'-(2,5-dimethoxyphenyl)-7-methyl-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
IUPAC Traditional name
(3S,3'aR,8'aS,8'bS)-5-chloro-2'-(2,5-dimethoxyphenyl)-7-methyl-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem SID
164266049
PubChem CID
16403142

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403142 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.434526  H Acceptors
H Donor LogD (pH = 5.5) 1.4199347 
LogD (pH = 7.4) 2.7327085  Log P 2.8590317 
Molar Refractivity 125.7297 cm3 Polarizability 48.141727 Å3
Polar Surface Area 88.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

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