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methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxylate
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ChemBase ID:
470091
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Molecular Formular:
C20H24N2O3S
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Molecular Mass:
372.48116
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Monoisotopic Mass:
372.15076364
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2sccc2)C1)CCCc1ccccc1
Canonical SMILES:
COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1cccs1
InChI:
InChI=1S/C20H24N2O3S/c1-25-20(24)17-13-16(21-19(23)18-10-6-12-26-18)14-22(17)11-5-9-15-7-3-2-4-8-15/h2-4,6-8,10,12,16-17H,5,9,11,13-14H2,1H3,(H,21,23)/t16-,17+/m1/s1
InChIKey:
KFKMOUPAMLMBNA-SJORKVTESA-N
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Cite this record
CBID:470091 http://www.chembase.cn/molecule-470091.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxylate
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IUPAC Traditional name
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methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxylate
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Synonyms
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methyl (4R)-1-(3-phenylpropyl)-4-[(2-thienylcarbonyl)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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14.249913
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.5427482
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LogD (pH = 7.4)
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3.2006905
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Log P
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3.2208266
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Molar Refractivity
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102.0763 cm3
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Polarizability
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39.494164 Å3
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Polar Surface Area
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58.64 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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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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Log P
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3.54
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LOG S
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-4.78
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Polar Surface Area
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58.64 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent