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(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-methylthiophen-2-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
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ChemBase ID:
340636
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Molecular Formular:
C21H26N4OS2
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Molecular Mass:
414.58734
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Monoisotopic Mass:
414.15480347
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SMILES and InChIs
SMILES:
c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(ccs2)C)C1)C(=O)NC(C)C
Canonical SMILES:
CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1sccc1C)Sc1nc2c([nH]1)cccc2)C
InChI:
InChI=1S/C21H26N4OS2/c1-13(2)22-20(26)18-10-15(11-25(18)12-19-14(3)8-9-27-19)28-21-23-16-6-4-5-7-17(16)24-21/h4-9,13,15,18H,10-12H2,1-3H3,(H,22,26)(H,23,24)/t15-,18-/m0/s1
InChIKey:
VIMDWGDQRHUHJH-YJBOKZPZSA-N
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Cite this record
CBID:340636 http://www.chembase.cn/molecule-340636.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-[(3-methylthiophen-2-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-isopropyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
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Synonyms
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(4S)-4-(1H-benzimidazol-2-ylthio)-N-isopropyl-1-[(3-methyl-2-thienyl)methyl]-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)
Acid pKa
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10.437021
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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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1.7359599
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LogD (pH = 7.4)
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3.516414
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Log P
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4.2841396
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Molar Refractivity
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116.2217 cm3
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Polarizability
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46.29407 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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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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3
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H Donor
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2
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Log P
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4.29
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LOG S
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-4.44
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Polar Surface Area
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61.02 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