(2S,4R)-1-benzyl-N-methyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 731975
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(C)C)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(C)C
• InChI: InChI=1S/C16H25N3O/c1-12(2)18-14-9-15(16(20)17-3)19(11-14)10-13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3,(H,17,20)/t14-,15+/m1/s1
• InChIKey: GPFPTWGCEIAZQC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.010523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9885215
• LogD (pH = 7.4): -1.1361884
• Log P: 1.378497
• Molar Refractivity: 81.6079 cm^3
• Polarizability: 32.285656 Å^3
• Polar Surface Area: 44.37 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: 1.65
• LOG S: -0.72
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4