-
4-{2-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
-
ChemBase ID:
420165
-
Molecular Formular:
C17H21N3O4
-
Molecular Mass:
331.36634
-
Monoisotopic Mass:
331.15320617
-
SMILES and InChIs
SMILES:
N1(c2c(OCC1=O)cccn2)CC(=O)N1C[C@H]2[C@H]([C@@H](C1)CC2)OC
Canonical SMILES:
CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)CN1C(=O)COc2c1nccc2
InChI:
InChI=1S/C17H21N3O4/c1-23-16-11-4-5-12(16)8-19(7-11)14(21)9-20-15(22)10-24-13-3-2-6-18-17(13)20/h2-3,6,11-12,16H,4-5,7-10H2,1H3/t11-,12+,16+
InChIKey:
NOPMYYQEJTWGCD-ATCWAGBWSA-N
-
Cite this record
CBID:420165 http://www.chembase.cn/molecule-420165.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
4-{2-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
|
|
|
IUPAC Traditional name
|
4-{2-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
|
|
|
Synonyms
|
4-{2-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
16.216908
|
H Acceptors
|
5
|
H Donor
|
0
|
LogD (pH = 5.5)
|
-0.43029583
|
LogD (pH = 7.4)
|
-0.43003803
|
Log P
|
-0.43003476
|
Molar Refractivity
|
85.3039 cm3
|
Polarizability
|
33.191673 Å3
|
Polar Surface Area
|
71.97 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
0
|
Log P
|
-0.01
|
LOG S
|
-2.92
|
Polar Surface Area
|
71.97 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent