N-(3,5-dichlorophenyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 465891
• Molecular Formular: C14H14Cl2N4O3
• Molecular Mass: 357.19196
• Monoisotopic Mass: 356.04429569
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)Nc1cc(cc(c1)Cl)Cl)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C14H14Cl2N4O3/c15-8-3-9(16)5-10(4-8)18-14(23)19-1-2-20-11(7-19)13(22)17-6-12(20)21/h3-5,11H,1-2,6-7H2,(H,17,22)(H,18,23)
• InChIKey: FHLIADZTESGMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dichlorophenyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: N-(3,5-dichlorophenyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-(3,5-dichlorophenyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.736646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4148458
• LogD (pH = 7.4): 0.41310018
• Log P: 0.41486812
• Molar Refractivity: 85.3117 cm^3
• Polarizability: 32.315727 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -3.35
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 1