-
3-[(3'aS,6'aR)-5'-cyclohexyl-5-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid
-
ChemBase ID:
210022
-
Molecular Formular:
C23H27N3O5
-
Molecular Mass:
425.47758
-
Monoisotopic Mass:
425.19507098
-
SMILES and InChIs
SMILES:
C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCC3)C(N2)CCC(=O)O)C(=O)Nc2c1cc(cc2)C
Canonical SMILES:
OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCC1)C(=O)Nc1c2cc(C)cc1
InChI:
InChI=1S/C23H27N3O5/c1-12-7-8-15-14(11-12)23(22(31)24-15)19-18(16(25-23)9-10-17(27)28)20(29)26(21(19)30)13-5-3-2-4-6-13/h7-8,11,13,16,18-19,25H,2-6,9-10H2,1H3,(H,24,31)(H,27,28)/t16?,18-,19+,23?/m1/s1
InChIKey:
AHGOZVVUHWJLQW-PBHGZRDXSA-N
-
Cite this record
CBID:210022 http://www.chembase.cn/molecule-210022.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-[(3'aS,6'aR)-5'-cyclohexyl-5-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid
|
|
|
IUPAC Traditional name
|
3-[(3'aS,6'aR)-5'-cyclohexyl-5-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.5646667
|
H Acceptors
|
6
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-0.5469487
|
LogD (pH = 7.4)
|
-0.59634066
|
Log P
|
-0.54569423
|
Molar Refractivity
|
111.9384 cm3
|
Polarizability
|
43.21818 Å3
|
Polar Surface Area
|
115.81 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