-
2-[2-(1H-imidazol-4-yl)ethyl]-9-(3-methyl-1H-pyrazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
-
ChemBase ID:
398703
-
Molecular Formular:
C19H26N6O2
-
Molecular Mass:
370.44874
-
Monoisotopic Mass:
370.2117241
-
SMILES and InChIs
SMILES:
c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)[nH]nc(c1)C
Canonical SMILES:
O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1[nH]nc(c1)C
InChI:
InChI=1S/C19H26N6O2/c1-14-10-16(23-22-14)18(27)24-8-5-19(6-9-24)4-2-17(26)25(12-19)7-3-15-11-20-13-21-15/h10-11,13H,2-9,12H2,1H3,(H,20,21)(H,22,23)
InChIKey:
IJSFHOHAHABFDS-UHFFFAOYSA-N
-
Cite this record
CBID:398703 http://www.chembase.cn/molecule-398703.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-[2-(1H-imidazol-4-yl)ethyl]-9-(3-methyl-1H-pyrazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
|
|
|
IUPAC Traditional name
|
2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-methyl-2H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
|
|
|
Synonyms
|
2-[2-(1H-imidazol-4-yl)ethyl]-9-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-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
|
9.847725
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-1.3533798
|
LogD (pH = 7.4)
|
-0.61769164
|
Log P
|
-0.5641754
|
Molar Refractivity
|
101.9929 cm3
|
Polarizability
|
38.199936 Å3
|
Polar Surface Area
|
97.98 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
-1.19
|
LOG S
|
-2.19
|
Polar Surface Area
|
97.98 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent