-
N-{2-methyl-1-oxo-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-yl}thiophene-2-carboxamide
-
ChemBase ID:
341276
-
Molecular Formular:
C19H28N2O2S
-
Molecular Mass:
348.50282
-
Monoisotopic Mass:
348.18714915
-
SMILES and InChIs
SMILES:
N1(C(=O)C(NC(=O)c2sccc2)(C)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
Canonical SMILES:
O=C(C(NC(=O)c1cccs1)(C)C)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
InChI:
InChI=1S/C19H28N2O2S/c1-17(2)9-13-10-19(5,11-17)12-21(13)16(23)18(3,4)20-15(22)14-7-6-8-24-14/h6-8,13H,9-12H2,1-5H3,(H,20,22)/t13-,19-/m1/s1
InChIKey:
HWOUDDJBAQYECP-BFUOFWGJSA-N
-
Cite this record
CBID:341276 http://www.chembase.cn/molecule-341276.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-{2-methyl-1-oxo-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-yl}thiophene-2-carboxamide
|
|
|
IUPAC Traditional name
|
N-{2-methyl-1-oxo-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-yl}thiophene-2-carboxamide
|
|
|
Synonyms
|
N-{1,1-dimethyl-2-oxo-2-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethyl}thiophene-2-carboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.324637
|
H Acceptors
|
2
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.2915754
|
LogD (pH = 7.4)
|
3.2915754
|
Log P
|
3.2915754
|
Molar Refractivity
|
96.4054 cm3
|
Polarizability
|
37.37324 Å3
|
Polar Surface Area
|
49.41 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
2
|
H Donor
|
1
|
Log P
|
3.68
|
LOG S
|
-4.88
|
Polar Surface Area
|
49.41 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent