-
2-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
-
ChemBase ID:
470127
-
Molecular Formular:
C18H21ClN4O3
-
Molecular Mass:
376.83734
-
Monoisotopic Mass:
376.13021823
-
SMILES and InChIs
SMILES:
c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1C(C(=O)O)CC2(C1)CCNCC2
Canonical SMILES:
O=C(c1c(C)nc2n1cc(Cl)cc2)N1CC2(CC1C(=O)O)CCNCC2
InChI:
InChI=1S/C18H21ClN4O3/c1-11-15(22-9-12(19)2-3-14(22)21-11)16(24)23-10-18(4-6-20-7-5-18)8-13(23)17(25)26/h2-3,9,13,20H,4-8,10H2,1H3,(H,25,26)
InChIKey:
RZNSLPCADFDODA-UHFFFAOYSA-N
-
Cite this record
CBID:470127 http://www.chembase.cn/molecule-470127.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
|
|
|
IUPAC Traditional name
|
2-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
|
|
|
Synonyms
|
2-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
3.148892
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-2.1678417
|
LogD (pH = 7.4)
|
-2.0622015
|
Log P
|
-2.0639708
|
Molar Refractivity
|
97.5528 cm3
|
Polarizability
|
37.014168 Å3
|
Polar Surface Area
|
86.94 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
0.83
|
LOG S
|
-2.66
|
Polar Surface Area
|
86.94 Å2
|
Rotatable Bonds
|
2
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent