(2S,4S)-4-(benzylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 692992
• Molecular Formular: C27H31N3O
• Molecular Mass: 413.55454
• Monoisotopic Mass: 413.24671263
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccccc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C27H31N3O/c1-28-27(31)26-17-24(29-18-21-11-5-2-6-12-21)19-30(26)20-25(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,29H,17-20H2,1H3,(H,28,31)/t24-,26-/m0/s1
• InChIKey: KGUXQKWBHIHZSO-AHWVRZQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(benzylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(benzylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(benzylamino)-1-(2,2-diphenylethyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.873582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46032333
• LogD (pH = 7.4): 2.2185636
• Log P: 4.1170254
• Molar Refractivity: 126.3747 cm^3
• Polarizability: 49.613937 Å^3
• Polar Surface Area: 44.37 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: 4.53
• LOG S: -4.0
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8