(3S,9aR)-8-benzyl-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 632604
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(CC2)Cc1ccccc1
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-2-6-14-17(22)20-10-9-19(12-15(20)16(21)18-14)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,18,21)/t14-,15+/m0/s1
• InChIKey: MRCKTDVNOJIESZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-benzyl-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-benzyl-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-benzyl-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2604014
• LogD (pH = 7.4): 1.1603684
• Log P: 1.3325139
• Molar Refractivity: 84.5306 cm^3
• Polarizability: 33.068848 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: 0.07
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2