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(2R,3R,6R)-3-(3,5-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

ChemBase ID: 341543
Molecular Formular: C18H23F2N3O
Molecular Mass: 335.3915264
Monoisotopic Mass: 335.18091881
SMILES and InChIs

SMILES:
N1(C(=O)N(C)C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
Canonical SMILES:
Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)N(C)C
InChI:
InChI=1S/C18H23F2N3O/c1-21(2)18(24)23-10-15(12-7-13(19)9-14(20)8-12)17-16(23)11-3-5-22(17)6-4-11/h7-9,11,15-17H,3-6,10H2,1-2H3/t15-,16+,17+/m0/s1
InChIKey:
IXEIYQDUVZFSEO-GVDBMIGSSA-N

Cite this record

CBID:341543 http://www.chembase.cn/molecule-341543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,6R)-3-(3,5-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
IUPAC Traditional name
(2R,3R,6R)-3-(3,5-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
Synonyms
(3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-N,N-dimethylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14033216 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
LogD (pH = 5.5) 0.12930204  LogD (pH = 7.4) 1.5703503 
Log P 1.7532526  Molar Refractivity 88.2105 cm3
Polarizability 33.484318 Å3 Polar Surface Area 26.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.85  LOG S -4.08 
Polar Surface Area 26.79 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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