-
(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(pyridin-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
-
ChemBase ID:
340971
-
Molecular Formular:
C22H25N3O
-
Molecular Mass:
347.4534
-
Monoisotopic Mass:
347.19976244
-
SMILES and InChIs
SMILES:
N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ncccc1)Cc1c(C)cccc1)CCC2
Canonical SMILES:
Cc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccn1
InChI:
InChI=1S/C22H25N3O/c1-16-7-2-3-8-17(16)14-24-15-18-13-20(19-9-4-5-11-23-19)25-12-6-10-22(18,25)21(24)26/h2-5,7-9,11,18,20H,6,10,12-15H2,1H3/t18-,20-,22-/m0/s1
InChIKey:
GOCFOBXXRSGICX-VCOUNFBDSA-N
-
Cite this record
CBID:340971 http://www.chembase.cn/molecule-340971.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(pyridin-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
|
|
|
IUPAC Traditional name
|
(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(pyridin-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
|
|
|
Synonyms
|
(3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-(2-pyridinyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
3
|
H Donor
|
0
|
LogD (pH = 5.5)
|
0.85081017
|
LogD (pH = 7.4)
|
2.5238674
|
Log P
|
2.9346228
|
Molar Refractivity
|
101.8531 cm3
|
Polarizability
|
39.75736 Å3
|
Polar Surface Area
|
36.44 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
0
|
Log P
|
2.62
|
LOG S
|
-3.03
|
Polar Surface Area
|
36.44 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent