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(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
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ChemBase ID:
321678
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Molecular Formular:
C24H23FN4OS2
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Molecular Mass:
466.5940232
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Monoisotopic Mass:
466.1297316
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SMILES and InChIs
SMILES:
c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(F)cccc2)C1)C(=O)NCc1cscc1
Canonical SMILES:
O=C([C@@H]1C[C@@H](CN1Cc1ccccc1F)Sc1nc2c([nH]1)cccc2)NCc1cscc1
InChI:
InChI=1S/C24H23FN4OS2/c25-19-6-2-1-5-17(19)13-29-14-18(32-24-27-20-7-3-4-8-21(20)28-24)11-22(29)23(30)26-12-16-9-10-31-15-16/h1-10,15,18,22H,11-14H2,(H,26,30)(H,27,28)/t18-,22-/m0/s1
InChIKey:
KSEDSSIPRIVHLG-AVRDEDQJSA-N
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Cite this record
CBID:321678 http://www.chembase.cn/molecule-321678.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
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Synonyms
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(4S)-4-(1H-benzimidazol-2-ylthio)-1-(2-fluorobenzyl)-N-(3-thienylmethyl)-L-prolinamide
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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)
Polarizability
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50.08864 Å3
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Polar Surface Area
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61.02 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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Acid pKa
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10.435132
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.4606202
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LogD (pH = 7.4)
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4.645904
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Log P
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4.732071
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Molar Refractivity
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127.058 cm3
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Polar Surface Area
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61.02 Å2
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Rotatable Bonds
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7
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H Acceptors
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3
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H Donor
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2
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Log P
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5.02
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LOG S
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-5.98
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent