-
(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
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
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
|
1
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
2
|
H Donor
|
0
|
Log P
|
2.85
|
LOG S
|
-4.08
|
Polar Surface Area
|
26.79 Å2
|
Rotatable Bonds
|
1
|
H Acceptors
|
2
|
H Donor
|
0
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent