-
1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(3,4-difluorophenyl)propan-1-one
-
ChemBase ID:
450108
-
Molecular Formular:
C19H26F2N2O3
-
Molecular Mass:
368.4181464
-
Monoisotopic Mass:
368.19114914
-
SMILES and InChIs
SMILES:
C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)CCc1cc(c(cc1)F)F)CC2
Canonical SMILES:
NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1ccc(c(c1)F)F)O
InChI:
InChI=1S/C19H26F2N2O3/c20-14-3-1-13(11-15(14)21)2-4-18(25)23-8-5-19(6-9-23)16(24)12-17(19)26-10-7-22/h1,3,11,16-17,24H,2,4-10,12,22H2/t16-,17+/m1/s1
InChIKey:
JBUVMSRIHDHWBS-SJORKVTESA-N
-
Cite this record
CBID:450108 http://www.chembase.cn/molecule-450108.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(3,4-difluorophenyl)propan-1-one
|
|
|
IUPAC Traditional name
|
1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(3,4-difluorophenyl)propan-1-one
|
|
|
Synonyms
|
(1R*,3S*)-3-(2-aminoethoxy)-7-[3-(3,4-difluorophenyl)propanoyl]-7-azaspiro[3.5]nonan-1-ol
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.681759
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-2.271682
|
LogD (pH = 7.4)
|
-1.2956728
|
Log P
|
0.7113778
|
Molar Refractivity
|
93.6679 cm3
|
Polarizability
|
36.268692 Å3
|
Polar Surface Area
|
75.79 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
1.16
|
LOG S
|
-2.88
|
Polar Surface Area
|
75.79 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent