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methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
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ChemBase ID:
321848
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Molecular Formular:
C30H31F3N2O5
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Molecular Mass:
556.5727496
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Monoisotopic Mass:
556.21850676
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1cc(c(cc1)OC)OCC
Canonical SMILES:
CCOc1cc(ccc1OC)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C30H31F3N2O5/c1-4-40-27-15-19(9-14-26(27)38-2)17-35-18-22(16-25(35)29(37)39-3)34-28(36)24-8-6-5-7-23(24)20-10-12-21(13-11-20)30(31,32)33/h5-15,22,25H,4,16-18H2,1-3H3,(H,34,36)/t22-,25+/m1/s1
InChIKey:
NSEOZDIJCCIOCC-RDGATRHJSA-N
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Cite this record
CBID:321848 http://www.chembase.cn/molecule-321848.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
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IUPAC Traditional name
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methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
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Synonyms
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methyl (4R)-1-(3-ethoxy-4-methoxybenzyl)-4-({[4'-(trifluoromethyl)-2-biphenylyl]carbonyl}amino)-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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15.544513
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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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LogD (pH = 5.5)
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4.906063
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LogD (pH = 7.4)
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5.137342
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Log P
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5.1412544
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Molar Refractivity
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144.6153 cm3
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Polarizability
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55.991615 Å3
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Polar Surface Area
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77.1 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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H Acceptors
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6
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H Donor
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1
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Log P
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5.44
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LOG S
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-6.99
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Polar Surface Area
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77.1 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent