-
(2S,4S,5R)-4-[(carboxymethyl)(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
-
ChemBase ID:
470395
-
Molecular Formular:
C19H26N2O6
-
Molecular Mass:
378.41954
-
Monoisotopic Mass:
378.17908656
-
SMILES and InChIs
SMILES:
N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)N(CC(=O)O)C)(C(=O)O)CC)C
Canonical SMILES:
CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)N(CC(=O)O)C)C(=O)O
InChI:
InChI=1S/C19H26N2O6/c1-5-19(18(25)26)10-14(17(24)20(2)11-15(22)23)16(21(19)3)12-6-8-13(27-4)9-7-12/h6-9,14,16H,5,10-11H2,1-4H3,(H,22,23)(H,25,26)/t14-,16-,19-/m0/s1
InChIKey:
XXVWBIIXVUOJHO-QOKNQOGYSA-N
-
Cite this record
CBID:470395 http://www.chembase.cn/molecule-470395.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2S,4S,5R)-4-[(carboxymethyl)(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
|
|
|
IUPAC Traditional name
|
(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
|
|
|
Synonyms
|
(2S*,4S*,5R*)-4-{[(carboxymethyl)(methyl)amino]carbonyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
1.2178392
|
H Acceptors
|
7
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-2.9873376
|
LogD (pH = 7.4)
|
-4.588512
|
Log P
|
-1.4243636
|
Molar Refractivity
|
97.1284 cm3
|
Polarizability
|
38.052414 Å3
|
Polar Surface Area
|
107.38 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
7
|
H Donor
|
2
|
Log P
|
1.27
|
LOG S
|
-5.11
|
Polar Surface Area
|
107.38 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent