methyl (2S,4R)-4-(4-aminopyridine-2-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 383728
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(N)ccn2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1nccc(c1)N
• InChI: InChI=1S/C13H18N4O3/c1-17-7-9(6-11(17)13(19)20-2)16-12(18)10-5-8(14)3-4-15-10/h3-5,9,11H,6-7H2,1-2H3,(H2,14,15)(H,16,18)/t9-,11+/m1/s1
• InChIKey: VESVHEILKROPQM-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(4-aminopyridine-2-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(4-aminopyridine-2-amido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-{[(4-aminopyridin-2-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.704388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3126862
• LogD (pH = 7.4): -0.8202101
• Log P: -0.81050587
• Molar Refractivity: 73.3893 cm^3
• Polarizability: 27.917633 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -1.7
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4