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

(2R,6R)-10-methoxy-4-(pyridin-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

ChemBase ID: 323985
Molecular Formular: C19H20N2O4
Molecular Mass: 340.3731
Monoisotopic Mass: 340.14230713
SMILES and InChIs

SMILES:
[C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1ncccc1)C(=O)O
Canonical SMILES:
COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1ccccn1)C(=O)O
InChI:
InChI=1S/C19H20N2O4/c1-24-16-7-4-6-14-15-10-21(9-13-5-2-3-8-20-13)11-19(15,18(22)23)12-25-17(14)16/h2-8,15H,9-12H2,1H3,(H,22,23)/t15-,19-/m1/s1
InChIKey:
POPDLFGQKBEQMZ-DNVCBOLYSA-N

Cite this record

CBID:323985 http://www.chembase.cn/molecule-323985.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,6R)-10-methoxy-4-(pyridin-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid
IUPAC Traditional name
(2R,6R)-10-methoxy-4-(pyridin-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid
Synonyms
(3aR*,9bR*)-6-methoxy-2-(pyridin-2-ylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11509651 external link Add to cart
Data Source Data ID Price
ChemBridge
11509651 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 2.8958862  H Acceptors
H Donor LogD (pH = 5.5) -1.1873739 
LogD (pH = 7.4) -1.2432532  Log P -1.1884651 
Molar Refractivity 91.0559 cm3 Polarizability 35.698727 Å3
Polar Surface Area 71.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.68  LOG S -3.89 
Polar Surface Area 71.89 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