-
(3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-[(2-methoxyphenyl)methyl]-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:
210307
-
Molecular Formular:
C23H23N3O5
-
Molecular Mass:
421.44582
-
Monoisotopic Mass:
421.16377085
-
SMILES and InChIs
SMILES:
N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)C(O)C)Cc1c(OC)cccc1
Canonical SMILES:
COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(O)C)C(=O)Nc2c1cccc2
InChI:
InChI=1S/C23H23N3O5/c1-12(27)19-17-18(23(25-19)14-8-4-5-9-15(14)24-22(23)30)21(29)26(20(17)28)11-13-7-3-6-10-16(13)31-2/h3-10,12,17-19,25,27H,11H2,1-2H3,(H,24,30)/t12?,17-,18-,19?,23?/m0/s1
InChIKey:
KFVSZFOJGLIEBA-KLFHCSGLSA-N
-
Cite this record
CBID:210307 http://www.chembase.cn/molecule-210307.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-[(2-methoxyphenyl)methyl]-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)-3'-(1-hydroxyethyl)-5'-[(2-methoxyphenyl)methyl]-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
12.49825
|
H Acceptors
|
6
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-1.1564833
|
LogD (pH = 7.4)
|
0.50001866
|
Log P
|
0.9033791
|
Molar Refractivity
|
112.1309 cm3
|
Polarizability
|
43.32049 Å3
|
Polar Surface Area
|
107.97 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent