(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(3-phenylpropyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 361013
• Molecular Formular: C24H30N4OS
• Molecular Mass: 422.5862
• Monoisotopic Mass: 422.2140326
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1CCCc1ccccc1)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H30N4OS/c1-17(2)25-23(29)22-15-19(30-24-26-20-12-6-7-13-21(20)27-24)16-28(22)14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,17,19,22H,8,11,14-16H2,1-2H3,(H,25,29)(H,26,27)/t19-,22-/m0/s1
• InChIKey: GEIHTWDWWPEAEA-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(3-phenylpropyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-isopropyl-1-(3-phenylpropyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(1H-benzimidazol-2-ylthio)-N-isopropyl-1-(3-phenylpropyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.438483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8334012
• LogD (pH = 7.4): 3.6129997
• Log P: 4.591067
• Molar Refractivity: 123.6466 cm^3
• Polarizability: 49.53282 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.93
• LOG S: -5.56
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7