-
(2S)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
-
ChemBase ID:
370110
-
Molecular Formular:
C23H25N3O
-
Molecular Mass:
359.4641
-
Monoisotopic Mass:
359.19976244
-
SMILES and InChIs
SMILES:
n1c(c(CN2[C@H](C(=O)N)CCC2)cc2c1cc(cc2)C)c1cc(ccc1)C
Canonical SMILES:
NC(=O)[C@@H]1CCCN1Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
InChI:
InChI=1S/C23H25N3O/c1-15-5-3-6-18(11-15)22-19(14-26-10-4-7-21(26)23(24)27)13-17-9-8-16(2)12-20(17)25-22/h3,5-6,8-9,11-13,21H,4,7,10,14H2,1-2H3,(H2,24,27)/t21-/m0/s1
InChIKey:
DYRBTDCXZAETNK-NRFANRHFSA-N
-
Cite this record
CBID:370110 http://www.chembase.cn/molecule-370110.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2S)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
|
|
|
IUPAC Traditional name
|
(2S)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
|
|
|
Synonyms
|
1-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-L-prolinamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
16.137543
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
1.8575635
|
LogD (pH = 7.4)
|
3.6300535
|
Log P
|
4.42101
|
Molar Refractivity
|
108.5617 cm3
|
Polarizability
|
44.607265 Å3
|
Polar Surface Area
|
59.22 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
3.0
|
LOG S
|
-4.38
|
Polar Surface Area
|
59.22 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent