N-[4-(2-oxo-2-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethyl)phenyl]cyclopropanecarboxamide

• ChemBase ID: 546426
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C12CN(C(=O)Cc3ccc(NC(=O)C4CC4)cc3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)Cc1ccc(cc1)NC(=O)C1CC1
• InChI: InChI=1S/C19H24N4O3/c24-17(23-10-9-22-8-7-20-19(26)16(22)12-23)11-13-1-5-15(6-2-13)21-18(25)14-3-4-14/h1-2,5-6,14,16H,3-4,7-12H2,(H,20,26)(H,21,25)
• InChIKey: DGSSJJZSXWQXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04647597
• LogD (pH = 7.4): 0.049800888
• Log P: 0.051177897
• Molar Refractivity: 97.8733 cm^3
• Polarizability: 37.24521 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.13
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4