Home > Compound List > Compound details
 molecular structure
click picture or here to close

(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

Collapse All Expand All

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
Data Source Data ID
ChemBridge 13952374 external link Add to cart
Data Source Data ID Price
ChemBridge
13952374 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
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 Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.62  LOG S -3.03 
Polar Surface Area 36.44 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle