(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-benzyl-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase ID: 385832
• 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)Cc1ccccc1)C(=O)N(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)Sc1nc2c([nH]1)cccc2)N(C)C
• InChI: InChI=1S/C21H24N4OS/c1-24(2)20(26)19-12-16(14-25(19)13-15-8-4-3-5-9-15)27-21-22-17-10-6-7-11-18(17)23-21/h3-11,16,19H,12-14H2,1-2H3,(H,22,23)/t16-,19+/m1/s1
• InChIKey: LNLSDNFQQHBQOB-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-benzyl-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-benzyl-N,N-dimethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-1-benzyl-N,N-dimethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.436262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95857716
• LogD (pH = 7.4): 2.7122085
• Log P: 3.30813
• Molar Refractivity: 110.0199 cm^3
• Polarizability: 44.07137 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.78
• LOG S: -3.82
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5