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

(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1,2-oxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

ChemBase ID: 866108
Molecular Formular: C20H21N3O4
Molecular Mass: 367.39844
Monoisotopic Mass: 367.15320617
SMILES and InChIs

SMILES:
N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1nocc1
Canonical SMILES:
O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1nocc1
InChI:
InChI=1S/C20H21N3O4/c24-20(15-5-8-27-21-15)23-10-14(13-1-2-16-17(9-13)26-11-25-16)19-18(23)12-3-6-22(19)7-4-12/h1-2,5,8-9,12,14,18-19H,3-4,6-7,10-11H2/t14-,18+,19+/m0/s1
InChIKey:
AARRDXCLNIDLFS-GDIGMMSISA-N

Cite this record

CBID:866108 http://www.chembase.cn/molecule-866108.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1,2-oxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
IUPAC Traditional name
(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1,2-oxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
Synonyms
(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(isoxazol-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66798143 external link Add to cart
Data Source Data ID Price
ChemBridge
66798143 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) -0.41679102  LogD (pH = 7.4) 1.2235732 
Log P 1.5818459  Molar Refractivity 96.815 cm3
Polarizability 37.176903 Å3 Polar Surface Area 68.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.69  LOG S -2.47 
Polar Surface Area 68.04 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