methyl (2S)-3-phenyl-2-({[(pyrazin-2-yl)carbamoyl]methyl}amino)propanoate

• ChemBase ID: 660163
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N(C(=O)CN[C@H](C(=O)OC)Cc1ccccc1)c1nccnc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NCC(=O)Nc1cnccn1
• InChI: InChI=1S/C16H18N4O3/c1-23-16(22)13(9-12-5-3-2-4-6-12)19-11-15(21)20-14-10-17-7-8-18-14/h2-8,10,13,19H,9,11H2,1H3,(H,18,20,21)/t13-/m0/s1
• InChIKey: JYASBJGVHVGUKX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-phenyl-2-({[(pyrazin-2-yl)carbamoyl]methyl}amino)propanoate
• IUPAC Traditional name: methyl (2S)-3-phenyl-2-({[(pyrazin-2-yl)carbamoyl]methyl}amino)propanoate
• Synonyms: methyl (2S)-2-{[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino}-3-phenylpropanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.337336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6513572
• LogD (pH = 7.4): 0.726393
• Log P: 0.7274874
• Molar Refractivity: 85.0216 cm^3
• Polarizability: 32.689373 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.31
• LOG S: -2.61
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 8