-
1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
-
ChemBase ID:
321766
-
Molecular Formular:
C23H29N5O2
-
Molecular Mass:
407.50866
-
Monoisotopic Mass:
407.23212519
-
SMILES and InChIs
SMILES:
N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CC(C)C)Cc1ncccc1
Canonical SMILES:
CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)Cc1ccccn1)C
InChI:
InChI=1S/C23H29N5O2/c1-18(2)15-28-22(30)27(17-20-7-3-4-11-25-20)21(29)23(28)8-12-26(13-9-23)16-19-6-5-10-24-14-19/h3-7,10-11,14,18H,8-9,12-13,15-17H2,1-2H3
InChIKey:
QKLRPWIJWCWNNJ-UHFFFAOYSA-N
-
Cite this record
CBID:321766 http://www.chembase.cn/molecule-321766.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
|
|
|
IUPAC Traditional name
|
1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
|
|
|
Synonyms
|
1-isobutyl-3-(2-pyridinylmethyl)-8-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
|
|
|
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)
|
-1.0529333
|
LogD (pH = 7.4)
|
0.7384414
|
Log P
|
1.5914614
|
Molar Refractivity
|
114.4638 cm3
|
Polarizability
|
44.54674 Å3
|
Polar Surface Area
|
69.64 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
0
|
Log P
|
1.06
|
LOG S
|
-2.73
|
Polar Surface Area
|
69.64 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent