(3S,9aR)-8-(3,5-difluorobenzoyl)-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 431024
• Molecular Formular: C17H19F2N3O3
• Molecular Mass: 351.3478664
• Monoisotopic Mass: 351.13944792
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)c1cc(cc(c1)F)F)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H19F2N3O3/c1-2-3-13-17(25)22-5-4-21(9-14(22)15(23)20-13)16(24)10-6-11(18)8-12(19)7-10/h6-8,13-14H,2-5,9H2,1H3,(H,20,23)/t13-,14+/m0/s1
• InChIKey: DPZRKGRNPIUFLZ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-(3,5-difluorobenzoyl)-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-(3,5-difluorobenzoyl)-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-(3,5-difluorobenzoyl)-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.686398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9744883
• LogD (pH = 7.4): 0.97252935
• Log P: 0.9745134
• Molar Refractivity: 85.2925 cm^3
• Polarizability: 32.08437 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -1.69
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1