(2S,4R)-4-{[(3-fluorophenyl)methyl]amino}-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 782466
• Molecular Formular: C18H28FN3O
• Molecular Mass: 321.4328232
• Monoisotopic Mass: 321.22164075
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(F)ccc1)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)F)C
• InChI: InChI=1S/C18H28FN3O/c1-12(2)21-18(23)17-9-16(11-22(17)13(3)4)20-10-14-6-5-7-15(19)8-14/h5-8,12-13,16-17,20H,9-11H2,1-4H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: MSTXFGJWQYKQSG-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(3-fluorophenyl)methyl]amino}-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{[(3-fluorophenyl)methyl]amino}-N,1-diisopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(3-fluorobenzyl)amino]-N,1-diisopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.962215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0158608
• LogD (pH = 7.4): 0.67051125
• Log P: 2.294582
• Molar Refractivity: 90.9917 cm^3
• Polarizability: 35.60584 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -2.06
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4