(2S,4S)-N-[(5-fluoro-2-methylphenyl)methyl]-4-(3-methoxybenzamido)-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 390400
• Molecular Formular: C22H26FN3O3
• Molecular Mass: 399.4585432
• Monoisotopic Mass: 399.19581993
• SMILES: N1([C@H](C(=O)NCc2c(ccc(c2)F)C)C[C@H](NC(=O)c2cc(OC)ccc2)C1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCc1cc(F)ccc1C)C
• InChI: InChI=1S/C22H26FN3O3/c1-14-7-8-17(23)9-16(14)12-24-22(28)20-11-18(13-26(20)2)25-21(27)15-5-4-6-19(10-15)29-3/h4-10,18,20H,11-13H2,1-3H3,(H,24,28)(H,25,27)/t18-,20-/m0/s1
• InChIKey: CSZCKXHTRRPAFE-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[(5-fluoro-2-methylphenyl)methyl]-4-(3-methoxybenzamido)-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[(5-fluoro-2-methylphenyl)methyl]-4-(3-methoxybenzamido)-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N-(5-fluoro-2-methylbenzyl)-4-[(3-methoxybenzoyl)amino]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.269142
• LogD (pH = 7.4): 2.288072
• Log P: 2.3440068
• Molar Refractivity: 109.501 cm^3
• Polarizability: 41.60758 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -3.33
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6