(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(propan-2-yl)-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 339420
• Molecular Formular: C25H32N4OS
• Molecular Mass: 436.61278
• Monoisotopic Mass: 436.22968266
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C(C)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(C)C)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H32N4OS/c1-16(2)19-11-9-18(10-12-19)14-29-15-20(13-23(29)24(30)26-17(3)4)31-25-27-21-7-5-6-8-22(21)28-25/h5-12,16-17,20,23H,13-15H2,1-4H3,(H,26,30)(H,27,28)/t20-,23+/m1/s1
• InChIKey: MFRCGQRUJQCISI-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(propan-2-yl)-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-isopropyl-1-[(4-isopropylphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N-isopropyl-1-(4-isopropylbenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8680212
• LogD (pH = 7.4): 4.595279
• Log P: 5.102846
• Molar Refractivity: 128.4814 cm^3
• Polarizability: 51.373005 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.62
• LOG S: -5.75
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5