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

• ChemBase ID: 420325
• Molecular Formular: C16H17F2N3O4
• Molecular Mass: 353.3206864
• Monoisotopic Mass: 353.11871248
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)c1c(ccc(c1)F)F)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C16H17F2N3O4/c1-8(22)13-16(25)21-5-4-20(7-12(21)14(23)19-13)15(24)10-6-9(17)2-3-11(10)18/h2-3,6,8,12-13,22H,4-5,7H2,1H3,(H,19,23)/t8-,12+,13+/m0/s1
• InChIKey: YKXZLBRFIBOMDF-ZEGGKSINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.24443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6229819
• LogD (pH = 7.4): -0.6283743
• Log P: -0.6229126
• Molar Refractivity: 82.13 cm^3
• Polarizability: 30.9735 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -1.14
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2