-
2-(2,5-difluorophenyl)-1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one
-
ChemBase ID:
510176
-
Molecular Formular:
C22H28F2N2O3
-
Molecular Mass:
406.4661264
-
Monoisotopic Mass:
406.20679921
-
SMILES and InChIs
SMILES:
C1(C2(C1)CCN(C(=O)Cc1c(ccc(c1)F)F)CC2)C(=O)N1C[C@H](O[C@H](C1)C)C
Canonical SMILES:
C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CC21CCN(CC2)C(=O)Cc1cc(F)ccc1F
InChI:
InChI=1S/C22H28F2N2O3/c1-14-12-26(13-15(2)29-14)21(28)18-11-22(18)5-7-25(8-6-22)20(27)10-16-9-17(23)3-4-19(16)24/h3-4,9,14-15,18H,5-8,10-13H2,1-2H3/t14-,15+,18?
InChIKey:
JFKDVJGFFIRZRE-MVVMVCHASA-N
-
Cite this record
CBID:510176 http://www.chembase.cn/molecule-510176.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-(2,5-difluorophenyl)-1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one
|
|
|
IUPAC Traditional name
|
2-(2,5-difluorophenyl)-1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethanone
|
|
|
Synonyms
|
6-[(2,5-difluorophenyl)acetyl]-1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-azaspiro[2.5]octane
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
3
|
H Donor
|
0
|
LogD (pH = 5.5)
|
1.9883132
|
LogD (pH = 7.4)
|
1.9883175
|
Log P
|
1.9883176
|
Molar Refractivity
|
104.5451 cm3
|
Polarizability
|
40.13153 Å3
|
Polar Surface Area
|
49.85 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
0
|
Log P
|
1.25
|
LOG S
|
-3.77
|
Polar Surface Area
|
49.85 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent