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

(4aS,8aR)-1-(2-aminoethyl)-6-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one

ChemBase ID: 370763
Molecular Formular: C18H22FN5O2
Molecular Mass: 359.3979832
Monoisotopic Mass: 359.17575319
SMILES and InChIs

SMILES:
c1(c(n2c(n1)cccc2)F)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
Canonical SMILES:
NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1nc2n(c1F)cccc2
InChI:
InChI=1S/C18H22FN5O2/c19-17-16(21-14-3-1-2-8-24(14)17)18(26)22-9-6-13-12(11-22)4-5-15(25)23(13)10-7-20/h1-3,8,12-13H,4-7,9-11,20H2/t12-,13+/m0/s1
InChIKey:
IOZWUTKCYPGYQZ-QWHCGFSZSA-N

Cite this record

CBID:370763 http://www.chembase.cn/molecule-370763.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,8aR)-1-(2-aminoethyl)-6-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one
IUPAC Traditional name
(4aS,8aR)-1-(2-aminoethyl)-6-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
Synonyms
(4aS*,8aR*)-1-(2-aminoethyl)-6-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18320015 external link Add to cart
Data Source Data ID Price
ChemBridge
18320015 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) -3.7371294  LogD (pH = 7.4) -2.5371242 
Log P -0.7968602  Molar Refractivity 94.9193 cm3
Polarizability 35.561264 Å3 Polar Surface Area 83.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.62  LOG S -2.6 
Polar Surface Area 83.94 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