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

1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-1H-indole-3-carboxamide

ChemBase ID: 866261
Molecular Formular: C19H21N3O3
Molecular Mass: 339.38834
Monoisotopic Mass: 339.15829155
SMILES and InChIs

SMILES:
c1(cn(c2c1cccc2)CC(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)C(=O)N
Canonical SMILES:
O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Cn1cc(c2c1cccc2)C(=O)N
InChI:
InChI=1S/C19H21N3O3/c20-19(24)14-9-21(15-4-2-1-3-11(14)15)10-18(23)22-7-12-13(8-22)17-6-5-16(12)25-17/h1-4,9,12-13,16-17H,5-8,10H2,(H2,20,24)/t12-,13+,16+,17-
InChIKey:
OTDLYVLJQVIRPW-GANFFNEQSA-N

Cite this record

CBID:866261 http://www.chembase.cn/molecule-866261.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-1H-indole-3-carboxamide
IUPAC Traditional name
1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}indole-3-carboxamide
Synonyms
1-{2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}-1H-indole-3-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66825681 external link Add to cart
Data Source Data ID Price
ChemBridge
66825681 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) 0.29725134  LogD (pH = 7.4) 0.29725152 
Log P 0.29725152  Molar Refractivity 92.3351 cm3
Polarizability 36.500004 Å3 Polar Surface Area 77.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.713106 
H Acceptors H Donor
Log P 0.43  LOG S -2.04 
Polar Surface Area 77.56 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