(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 432253
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(ccc1)C)C(=O)NC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4OS/c1-14-6-5-7-15(10-14)12-25-13-16(11-19(25)20(26)22-2)27-21-23-17-8-3-4-9-18(17)24-21/h3-10,16,19H,11-13H2,1-2H3,(H,22,26)(H,23,24)/t16-,19-/m0/s1
• InChIKey: ZXFFIWWHQOHAEC-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(1H-benzimidazol-2-ylthio)-N-methyl-1-(3-methylbenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.43599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.353543
• LogD (pH = 7.4): 3.0830884
• Log P: 3.5978754
• Molar Refractivity: 110.1644 cm^3
• Polarizability: 43.991882 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -3.96
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5