(2R)-N-[2-(4-fluorophenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 855531
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CCc1ccc(F)cc1)[C@@H]1NCCC1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)[C@H]1CCCN1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-26-19-5-2-4-17(14-19)15-24(21(25)20-6-3-12-23-20)13-11-16-7-9-18(22)10-8-16/h2,4-5,7-10,14,20,23H,3,6,11-13,15H2,1H3/t20-/m1/s1
• InChIKey: ZKOPKXVCEFOHRH-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[2-(4-fluorophenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-N-[2-(4-fluorophenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-N-(3-methoxybenzyl)-D-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05897294
• LogD (pH = 7.4): 0.90804875
• Log P: 3.2659063
• Molar Refractivity: 100.3397 cm^3
• Polarizability: 38.82404 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.35
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7