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

3-(1H-1,3-benzodiazol-2-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-1-one

ChemBase ID: 341225
Molecular Formular: C18H21N3O2
Molecular Mass: 311.37824
Monoisotopic Mass: 311.16337693
SMILES and InChIs

SMILES:
N1(C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C(=O)CCc1nc2c([nH]1)cccc2
Canonical SMILES:
O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CCc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C18H21N3O2/c22-18(8-7-17-19-13-3-1-2-4-14(13)20-17)21-9-11-12(10-21)16-6-5-15(11)23-16/h1-4,11-12,15-16H,5-10H2,(H,19,20)/t11-,12+,15+,16-
InChIKey:
LYRBDLHLXVQZBH-CRJCFHLZSA-N

Cite this record

CBID:341225 http://www.chembase.cn/molecule-341225.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-1,3-benzodiazol-2-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-1-one
IUPAC Traditional name
3-(1H-1,3-benzodiazol-2-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-1-one
Synonyms
(1R*,2R*,6S*,7S*)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13990013 external link Add to cart
Data Source Data ID Price
ChemBridge
13990013 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 11.824257  H Acceptors
H Donor LogD (pH = 5.5) 0.6466807 
LogD (pH = 7.4) 0.87637395  Log P 0.8803755 
Molar Refractivity 85.4334 cm3 Polarizability 34.61274 Å3
Polar Surface Area 58.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.26  LOG S -2.55 
Polar Surface Area 58.22 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