N-(4-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)cyclobutanecarboxamide

• ChemBase ID: 444253
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C12CN(C(=O)c3ccc(NC(=O)C4CCC4)cc3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C19H24N4O3/c24-17(13-2-1-3-13)21-15-6-4-14(5-7-15)19(26)23-11-10-22-9-8-20-18(25)16(22)12-23/h4-7,13,16H,1-3,8-12H2,(H,20,25)(H,21,24)
• InChIKey: ZDILOKJHWQVWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-(4-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)cyclobutanecarboxamide
• Synonyms: N-{4-[(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]phenyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.273066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45332322
• LogD (pH = 7.4): 0.5147383
• Log P: 0.5155812
• Molar Refractivity: 98.4229 cm^3
• Polarizability: 37.0346 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.73
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3