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(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
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ChemBase ID:
398906
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Molecular Formular:
C29H32N4OS
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Molecular Mass:
484.65558
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Monoisotopic Mass:
484.22968266
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)NC(C)C)C[C@H](Sc2nc3c([nH]2)cccc3)C1)CC(c1ccccc1)c1ccccc1
Canonical SMILES:
CC(NC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)Sc1nc2c([nH]1)cccc2)C
InChI:
InChI=1S/C29H32N4OS/c1-20(2)30-28(34)27-17-23(35-29-31-25-15-9-10-16-26(25)32-29)18-33(27)19-24(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,20,23-24,27H,17-19H2,1-2H3,(H,30,34)(H,31,32)/t23-,27-/m0/s1
InChIKey:
DPRFQQXTEBBHQO-HOFKKMOUSA-N
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Cite this record
CBID:398906 http://www.chembase.cn/molecule-398906.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-(2,2-diphenylethyl)-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)-1-(2,2-diphenylethyl)-N-isopropylpyrrolidine-2-carboxamide
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Synonyms
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(4S)-4-(1H-benzimidazol-2-ylthio)-1-(2,2-diphenylethyl)-N-isopropyl-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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10.444924
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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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2.5490508
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LogD (pH = 7.4)
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4.2357264
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Log P
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5.5022626
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Molar Refractivity
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143.6122 cm3
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Polarizability
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57.31266 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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8
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Lipinski's Rule of Five
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false
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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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5.98
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LOG S
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-6.47
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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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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent