8-[5-chloro-2-(methylamino)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 778028
• Molecular Formular: C15H19ClN4O2
• Molecular Mass: 322.78996
• Monoisotopic Mass: 322.11965355
• SMILES: C(=O)(N1CC2N(CC1)CCNC2=O)c1c(ccc(c1)Cl)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)N1CCN2C(C1)C(=O)NCC2)Cl
• InChI: InChI=1S/C15H19ClN4O2/c1-17-12-3-2-10(16)8-11(12)15(22)20-7-6-19-5-4-18-14(21)13(19)9-20/h2-3,8,13,17H,4-7,9H2,1H3,(H,18,21)
• InChIKey: NYRDYZKPAJEMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-chloro-2-(methylamino)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[5-chloro-2-(methylamino)benzoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[5-chloro-2-(methylamino)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2729645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7234085
• LogD (pH = 7.4): 0.7795628
• Log P: 0.78032875
• Molar Refractivity: 86.5583 cm^3
• Polarizability: 32.224937 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -2.9
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2