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

(2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1,5-diazatricyclo[5.2.2.02,6]undecane

ChemBase ID: 341053
Molecular Formular: C22H24F2N2O
Molecular Mass: 370.4355664
Monoisotopic Mass: 370.18566984
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]2[C@H](N(C1)C/C=C/c1occc1)C1CCN2CC1)c1c(c(F)ccc1)F
Canonical SMILES:
Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C/C=C/c1ccco1
InChI:
InChI=1S/C22H24F2N2O/c23-19-7-1-6-17(20(19)24)18-14-26(10-2-4-16-5-3-13-27-16)21-15-8-11-25(12-9-15)22(18)21/h1-7,13,15,18,21-22H,8-12,14H2/b4-2+/t18-,21+,22+/m0/s1
InChIKey:
CVNZUQFWYAKOSC-BQFHMJASSA-N

Cite this record

CBID:341053 http://www.chembase.cn/molecule-341053.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1,5-diazatricyclo[5.2.2.02,6]undecane
IUPAC Traditional name
(2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1,5-diazatricyclo[5.2.2.02,6]undecane
Synonyms
(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(2E)-3-(2-furyl)prop-2-en-1-yl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13966811 external link Add to cart
Data Source Data ID Price
ChemBridge
13966811 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) 1.0205797  LogD (pH = 7.4) 2.8149152 
Log P 3.807187  Molar Refractivity 102.7913 cm3
Polarizability 38.82261 Å3 Polar Surface Area 19.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.83  LOG S -4.16 
Polar Surface Area 19.62 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