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

(2E)-1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-methylbut-2-en-1-one

ChemBase ID: 322106
Molecular Formular: C22H30N2O3
Molecular Mass: 370.4852
Monoisotopic Mass: 370.22564283
SMILES and InChIs

SMILES:
N1(C(=O)/C(=C/C)/C)[C@@H]2[C@@H](CN(C(=O)Cc3ccc(cc3)OC)CC2)CCC1
Canonical SMILES:
C/C=C(/C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)Cc1ccc(cc1)OC)\C
InChI:
InChI=1S/C22H30N2O3/c1-4-16(2)22(26)24-12-5-6-18-15-23(13-11-20(18)24)21(25)14-17-7-9-19(27-3)10-8-17/h4,7-10,18,20H,5-6,11-15H2,1-3H3/b16-4+/t18-,20+/m1/s1
InChIKey:
OWVIQXGERYOCIK-XIMGYVBZSA-N

Cite this record

CBID:322106 http://www.chembase.cn/molecule-322106.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-methylbut-2-en-1-one
IUPAC Traditional name
(2E)-1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-octahydro-1,6-naphthyridin-1-yl]-2-methylbut-2-en-1-one
Synonyms
(4aR*,8aS*)-6-[(4-methoxyphenyl)acetyl]-1-[(2E)-2-methyl-2-butenoyl]decahydro-1,6-naphthyridine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11240968 external link Add to cart
Data Source Data ID Price
ChemBridge
11240968 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Log P 2.48  LOG S -3.76 
Polar Surface Area 49.85 Å2 Rotatable Bonds
H Acceptors H Donor
Molar Refractivity 107.1308 cm3 Polarizability 41.184013 Å3
Polar Surface Area 49.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.3362677 
LogD (pH = 7.4) 2.3362706  Log P 2.3362706 

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