(2S,4R)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 759773
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(OCc2ccccc2)cc1)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-17(2)26-15-20(13-22(26)23(27)24-3)25-14-18-9-11-21(12-10-18)28-16-19-7-5-4-6-8-19/h4-12,17,20,22,25H,13-16H2,1-3H3,(H,24,27)/t20-,22+/m1/s1
• InChIKey: OMINFRWLKHVVNF-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-({[4-(benzyloxy)phenyl]methyl}amino)-1-isopropyl-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-{[4-(benzyloxy)benzyl]amino}-1-isopropyl-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.780081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44677937
• LogD (pH = 7.4): 1.160103
• Log P: 2.945299
• Molar Refractivity: 112.6837 cm^3
• Polarizability: 44.39921 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -2.76
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7