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

3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(5-hydroxyadamantan-2-yl)propanamide

ChemBase ID: 321229
Molecular Formular: C25H33FN2O4
Molecular Mass: 444.5389232
Monoisotopic Mass: 444.24243577
SMILES and InChIs

SMILES:
C1(C2CC3(CC1CC(C2)C3)O)NC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
Canonical SMILES:
COc1cc(ccc1F)CC1(CCC(=O)NC2C3CC4CC2CC(C3)(C4)O)CCC(=O)N1
InChI:
InChI=1S/C25H33FN2O4/c1-32-20-10-15(2-3-19(20)26)11-24(7-5-22(30)28-24)6-4-21(29)27-23-17-8-16-9-18(23)14-25(31,12-16)13-17/h2-3,10,16-18,23,31H,4-9,11-14H2,1H3,(H,27,29)(H,28,30)
InChIKey:
VDALONAHNOXBOR-UHFFFAOYSA-N

Cite this record

CBID:321229 http://www.chembase.cn/molecule-321229.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(5-hydroxyadamantan-2-yl)propanamide
IUPAC Traditional name
3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(5-hydroxyadamantan-2-yl)propanamide
Synonyms
3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(5-hydroxy-2-adamantyl)propanamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11117074 external link Add to cart
Data Source Data ID Price
ChemBridge
11117074 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.4995775  H Acceptors
H Donor LogD (pH = 5.5) 1.6830767 
LogD (pH = 7.4) 1.6830772  Log P 1.6830776 
Molar Refractivity 117.2551 cm3 Polarizability 45.822758 Å3
Polar Surface Area 87.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.23  LOG S -3.56 
Polar Surface Area 87.66 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