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methyl (2S,4R)-4-(2-methylquinoline-4-amido)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
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ChemBase ID:
320203
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Molecular Formular:
C25H24F3N3O3
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Molecular Mass:
471.4715696
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Monoisotopic Mass:
471.1769763
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c3c(nc(c2)C)cccc3)C1)Cc1cc(C(F)(F)F)ccc1
Canonical SMILES:
COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)NC(=O)c1cc(C)nc2c1cccc2
InChI:
InChI=1S/C25H24F3N3O3/c1-15-10-20(19-8-3-4-9-21(19)29-15)23(32)30-18-12-22(24(33)34-2)31(14-18)13-16-6-5-7-17(11-16)25(26,27)28/h3-11,18,22H,12-14H2,1-2H3,(H,30,32)/t18-,22+/m1/s1
InChIKey:
VMUGCBPKSZRTND-GCJKJVERSA-N
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Cite this record
CBID:320203 http://www.chembase.cn/molecule-320203.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,4R)-4-(2-methylquinoline-4-amido)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
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IUPAC Traditional name
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methyl (2S,4R)-4-(2-methylquinoline-4-amido)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
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Synonyms
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methyl (4R)-4-{[(2-methyl-4-quinolinyl)carbonyl]amino}-1-[3-(trifluoromethyl)benzyl]-L-prolinate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.166494
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.635047
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LogD (pH = 7.4)
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3.7400827
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Log P
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3.7415886
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Molar Refractivity
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120.3169 cm3
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Polarizability
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46.56179 Å3
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Polar Surface Area
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71.53 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.78
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LOG S
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-6.17
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Polar Surface Area
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71.53 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent