(2S)-N2-[(4-fluorophenyl)methyl]-N2-(3-methoxypropyl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 743564
• Molecular Formular: C17H24FN3O3
• Molecular Mass: 337.3891632
• Monoisotopic Mass: 337.18016986
• SMILES: N1([C@H](C(=O)N(Cc2ccc(F)cc2)CCCOC)CCC1)C(=O)N
• Canonical SMILES: COCCCN(C(=O)[C@@H]1CCCN1C(=O)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O3/c1-24-11-3-9-20(12-13-5-7-14(18)8-6-13)16(22)15-4-2-10-21(15)17(19)23/h5-8,15H,2-4,9-12H2,1H3,(H2,19,23)/t15-/m0/s1
• InChIKey: XERLOHBRJPKDLK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-[(4-fluorophenyl)methyl]-N2-(3-methoxypropyl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-[(4-fluorophenyl)methyl]-N2-(3-methoxypropyl)pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-(4-fluorobenzyl)-N~2~-(3-methoxypropyl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2387085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69982415
• LogD (pH = 7.4): 0.69982415
• Log P: 0.69982415
• Molar Refractivity: 88.6604 cm^3
• Polarizability: 33.82676 Å^3
• Polar Surface Area: 75.87 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: -0.36
• LOG S: -2.66
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7