(2S,4S)-4-(3,5-difluorobenzamido)-N-(3-methoxypropyl)-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 628729
• Molecular Formular: C17H23F2N3O3
• Molecular Mass: 355.3796264
• Monoisotopic Mass: 355.17074805
• SMILES: N1([C@H](C(=O)NCCCOC)C[C@H](NC(=O)c2cc(cc(c2)F)F)C1)C
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H23F2N3O3/c1-22-10-14(9-15(22)17(24)20-4-3-5-25-2)21-16(23)11-6-12(18)8-13(19)7-11/h6-8,14-15H,3-5,9-10H2,1-2H3,(H,20,24)(H,21,23)/t14-,15-/m0/s1
• InChIKey: XVKGIIJPBJGOQX-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(3,5-difluorobenzamido)-N-(3-methoxypropyl)-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(3,5-difluorobenzamido)-N-(3-methoxypropyl)-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-[(3,5-difluorobenzoyl)amino]-N-(3-methoxypropyl)-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.537265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6314978
• LogD (pH = 7.4): 0.36662436
• Log P: 0.4194697
• Molar Refractivity: 89.5093 cm^3
• Polarizability: 33.750954 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -2.14
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7