-
(1S,5R)-3-(2-hydroxy-3-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
-
ChemBase ID:
370344
-
Molecular Formular:
C19H21N3O3S
-
Molecular Mass:
371.45334
-
Monoisotopic Mass:
371.13036255
-
SMILES and InChIs
SMILES:
N1(C(=O)[C@@H]2CN(C(=O)c3c(c(ccc3)C)O)C[C@H]1CC2)Cc1ncsc1
Canonical SMILES:
O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1cccc(c1O)C
InChI:
InChI=1S/C19H21N3O3S/c1-12-3-2-4-16(17(12)23)19(25)21-7-13-5-6-15(9-21)22(18(13)24)8-14-10-26-11-20-14/h2-4,10-11,13,15,23H,5-9H2,1H3/t13-,15+/m0/s1
InChIKey:
YKSZDZPXRVDAAA-DZGCQCFKSA-N
-
Cite this record
CBID:370344 http://www.chembase.cn/molecule-370344.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1S,5R)-3-(2-hydroxy-3-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
|
|
|
IUPAC Traditional name
|
(1S,5R)-3-(2-hydroxy-3-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
|
|
|
Synonyms
|
(1S*,5R*)-3-(2-hydroxy-3-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-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
|
8.550122
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.352974
|
LogD (pH = 7.4)
|
2.3240097
|
Log P
|
2.3535018
|
Molar Refractivity
|
98.7954 cm3
|
Polarizability
|
37.43902 Å3
|
Polar Surface Area
|
73.74 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
0.54
|
LOG S
|
-1.79
|
Polar Surface Area
|
73.74 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent