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

1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

ChemBase ID: 489602
Molecular Formular: C16H25N3O2
Molecular Mass: 291.3886
Monoisotopic Mass: 291.19467706
SMILES and InChIs

SMILES:
N1(C(=O)C(=O)c2n(ccc2)C)C[C@H]([C@@H](C1)CCC)N(C)C
Canonical SMILES:
CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)C(=O)c1cccn1C
InChI:
InChI=1S/C16H25N3O2/c1-5-7-12-10-19(11-14(12)17(2)3)16(21)15(20)13-8-6-9-18(13)4/h6,8-9,12,14H,5,7,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKey:
YZMBGEUDTKBEBD-TZMCWYRMSA-N

Cite this record

CBID:489602 http://www.chembase.cn/molecule-489602.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
IUPAC Traditional name
1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
Synonyms
2-[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 37095278 external link Add to cart
Data Source Data ID Price
ChemBridge
37095278 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) -1.0772814  LogD (pH = 7.4) 0.69049364 
Log P 1.6897656  Molar Refractivity 83.6084 cm3
Polarizability 32.114265 Å3 Polar Surface Area 45.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.19  LOG S -2.8 
Polar Surface Area 45.55 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