1-(2-phenylethyl)-4-{[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino}pyrrolidin-2-one

• ChemBase ID: 840386
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C(=O)N2CCCC2)nc(NC2CC(=O)N(C2)CCc2ccccc2)cnc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)Nc1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N5O2/c27-20-12-17(15-26(20)11-8-16-6-2-1-3-7-16)23-19-14-22-13-18(24-19)21(28)25-9-4-5-10-25/h1-3,6-7,13-14,17H,4-5,8-12,15H2,(H,23,24)
• InChIKey: WZKMXJSOTWYRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-4-{[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-phenylethyl)-4-{[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino}pyrrolidin-2-one
• Synonyms: 1-(2-phenylethyl)-4-{[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]amino}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.358736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9515587
• LogD (pH = 7.4): 0.9515588
• Log P: 0.9515588
• Molar Refractivity: 107.7607 cm^3
• Polarizability: 40.289078 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.48
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6