-
8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
-
ChemBase ID:
398712
-
Molecular Formular:
C24H30N4O5
-
Molecular Mass:
454.5188
-
Monoisotopic Mass:
454.22162008
-
SMILES and InChIs
SMILES:
N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)O)CCOC)Cc1cnccc1
Canonical SMILES:
COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)O)OC)Cc1cccnc1
InChI:
InChI=1S/C24H30N4O5/c1-32-13-12-28-23(31)27(17-19-4-3-9-25-15-19)22(30)24(28)7-10-26(11-8-24)16-18-5-6-21(33-2)20(29)14-18/h3-6,9,14-15,29H,7-8,10-13,16-17H2,1-2H3
InChIKey:
GEMQPQIRWSGYDT-UHFFFAOYSA-N
-
Cite this record
CBID:398712 http://www.chembase.cn/molecule-398712.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
|
|
|
IUPAC Traditional name
|
8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
|
|
|
Synonyms
|
8-(3-hydroxy-4-methoxybenzyl)-1-(2-methoxyethyl)-3-(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)
Acid pKa
|
9.859443
|
H Acceptors
|
7
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-1.4991262
|
LogD (pH = 7.4)
|
0.32502195
|
Log P
|
0.88068163
|
Molar Refractivity
|
122.8863 cm3
|
Polarizability
|
47.450916 Å3
|
Polar Surface Area
|
95.44 Å2
|
Rotatable Bonds
|
8
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
7
|
H Donor
|
1
|
Log P
|
0.51
|
LOG S
|
-2.77
|
Polar Surface Area
|
95.44 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent