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(2S,4S)-1-methyl-4-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}pyrrolidine-2-carboxylic acid
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ChemBase ID:
470106
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Molecular Formular:
C18H23N3O2S
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Molecular Mass:
345.45912
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Monoisotopic Mass:
345.15109799
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SMILES and InChIs
SMILES:
n1(c(c(nc1)c1ccccc1)CCSC)[C@H]1C[C@H](N(C1)C)C(=O)O
Canonical SMILES:
CSCCc1c(ncn1[C@@H]1CN([C@@H](C1)C(=O)O)C)c1ccccc1
InChI:
InChI=1S/C18H23N3O2S/c1-20-11-14(10-16(20)18(22)23)21-12-19-17(15(21)8-9-24-2)13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3,(H,22,23)/t14-,16-/m0/s1
InChIKey:
PRUWUZPQMQLWIV-HOCLYGCPSA-N
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Cite this record
CBID:470106 http://www.chembase.cn/molecule-470106.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-1-methyl-4-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}pyrrolidine-2-carboxylic acid
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IUPAC Traditional name
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(2S,4S)-1-methyl-4-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}pyrrolidine-2-carboxylic acid
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Synonyms
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(4S)-1-methyl-4-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}-L-proline
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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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1.5336562
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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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-0.6535889
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LogD (pH = 7.4)
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-0.12724356
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Log P
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-0.11987804
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Molar Refractivity
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97.3277 cm3
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Polarizability
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38.956768 Å3
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Polar Surface Area
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58.36 Å2
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Rotatable Bonds
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6
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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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2.88
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LOG S
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-6.25
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Polar Surface Area
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58.36 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