-
(2R,3R,6R)-3-(4-methoxyphenyl)-5-(1,3,4-thiadiazol-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
-
ChemBase ID:
323840
-
Molecular Formular:
C18H22N4OS
-
Molecular Mass:
342.45848
-
Monoisotopic Mass:
342.15143234
-
SMILES and InChIs
SMILES:
N1(c2scnn2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
Canonical SMILES:
COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nncs1
InChI:
InChI=1S/C18H22N4OS/c1-23-14-4-2-12(3-5-14)15-10-22(18-20-19-11-24-18)16-13-6-8-21(9-7-13)17(15)16/h2-5,11,13,15-17H,6-10H2,1H3/t15-,16+,17+/m0/s1
InChIKey:
IHKZINQSUWAZPC-GVDBMIGSSA-N
-
Cite this record
CBID:323840 http://www.chembase.cn/molecule-323840.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2R,3R,6R)-3-(4-methoxyphenyl)-5-(1,3,4-thiadiazol-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
|
|
|
IUPAC Traditional name
|
(2R,3R,6R)-3-(4-methoxyphenyl)-5-(1,3,4-thiadiazol-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
|
|
|
Synonyms
|
(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
5
|
H Donor
|
0
|
LogD (pH = 5.5)
|
-0.24617991
|
LogD (pH = 7.4)
|
1.5261495
|
Log P
|
2.319893
|
Molar Refractivity
|
96.8026 cm3
|
Polarizability
|
36.32807 Å3
|
Polar Surface Area
|
41.49 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
0
|
Log P
|
2.08
|
LOG S
|
-2.46
|
Polar Surface Area
|
41.49 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent