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

• ChemBase ID: 751890
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN3O3/c22-17-4-2-1-3-15(17)12-24-9-10-25-19(13-24)20(27)23-18(21(25)28)11-14-5-7-16(26)8-6-14/h1-8,18-19,26H,9-13H2,(H,23,27)/t18-,19+/m0/s1
• InChIKey: VJQQHXXPBJGRNT-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-[(2-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-[(2-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-(2-fluorobenzyl)-3-(4-hydroxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.457905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0817583
• LogD (pH = 7.4): 1.8305316
• Log P: 1.8608857
• Molar Refractivity: 102.2219 cm^3
• Polarizability: 39.26899 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -0.97
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4