(2S)-N2-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 774486
• Molecular Formular: C14H18FN3O3
• Molecular Mass: 295.3094232
• Monoisotopic Mass: 295.13321967
• SMILES: N1(C(=O)N)[C@H](C(=O)NCc2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)CNC(=O)[C@@H]1CCCN1C(=O)N
• InChI: InChI=1S/C14H18FN3O3/c1-21-12-5-4-9(7-10(12)15)8-17-13(19)11-3-2-6-18(11)14(16)20/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,20)(H,17,19)/t11-/m0/s1
• InChIKey: UJUKVGCHHXSEOQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-(3-fluoro-4-methoxybenzyl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.142596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30549255
• LogD (pH = 7.4): 0.30549255
• Log P: 0.30549258
• Molar Refractivity: 74.318 cm^3
• Polarizability: 28.33133 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.01
• LOG S: -1.8
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4