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

2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxamide

ChemBase ID: 510204
Molecular Formular: C21H22F2N4O
Molecular Mass: 384.4223864
Monoisotopic Mass: 384.17616778
SMILES and InChIs

SMILES:
N1(c2c(C(=O)N)cccn2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
Canonical SMILES:
NC(=O)c1cccnc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
InChI:
InChI=1S/C21H22F2N4O/c22-16-5-1-3-13(17(16)23)15-11-27(21-14(20(24)28)4-2-8-25-21)18-12-6-9-26(10-7-12)19(15)18/h1-5,8,12,15,18-19H,6-7,9-11H2,(H2,24,28)/t15-,18+,19+/m0/s1
InChIKey:
KRNMFNBIHPCOEO-KFKAGJAMSA-N

Cite this record

CBID:510204 http://www.chembase.cn/molecule-510204.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxamide
IUPAC Traditional name
2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxamide
Synonyms
2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]nicotinamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40489469 external link Add to cart
Data Source Data ID Price
ChemBridge
40489469 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 13.7354765  H Acceptors
H Donor LogD (pH = 5.5) 0.4022047 
LogD (pH = 7.4) 2.0983405  Log P 2.5310974 
Molar Refractivity 103.2027 cm3 Polarizability 38.20827 Å3
Polar Surface Area 62.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.32  LOG S -3.98 
Polar Surface Area 62.46 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