-
8-chloro-N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]quinoline-2-carboxamide
-
ChemBase ID:
320047
-
Molecular Formular:
C19H23ClN4O2
-
Molecular Mass:
374.86452
-
Monoisotopic Mass:
374.15095368
-
SMILES and InChIs
SMILES:
n1c(C(=O)N[C@H]2C[C@H](N(C2)CC)C(=O)NCC)ccc2c1c(Cl)ccc2
Canonical SMILES:
CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)c1ccc2c(n1)c(Cl)ccc2
InChI:
InChI=1S/C19H23ClN4O2/c1-3-21-19(26)16-10-13(11-24(16)4-2)22-18(25)15-9-8-12-6-5-7-14(20)17(12)23-15/h5-9,13,16H,3-4,10-11H2,1-2H3,(H,21,26)(H,22,25)/t13-,16-/m0/s1
InChIKey:
NQIIBSMWXUPBGI-BBRMVZONSA-N
-
Cite this record
CBID:320047 http://www.chembase.cn/molecule-320047.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
8-chloro-N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]quinoline-2-carboxamide
|
|
|
IUPAC Traditional name
|
8-chloro-N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]quinoline-2-carboxamide
|
|
|
Synonyms
|
8-chloro-N-{(3S,5S)-1-ethyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}quinoline-2-carboxamide (non-preferred name)
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.737084
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
0.6564694
|
LogD (pH = 7.4)
|
1.8834078
|
Log P
|
1.9822472
|
Molar Refractivity
|
101.0189 cm3
|
Polarizability
|
40.250904 Å3
|
Polar Surface Area
|
74.33 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
1.01
|
LOG S
|
-2.8
|
Polar Surface Area
|
74.33 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent