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

• ChemBase ID: 684151
• Molecular Formular: C15H16ClN3O3
• Molecular Mass: 321.75884
• Monoisotopic Mass: 321.08801907
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(C(=O)c1ccc(cc1)Cl)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN3O3/c1-9-14(21)19-7-6-18(8-12(19)13(20)17-9)15(22)10-2-4-11(16)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,17,20)/t9-,12-/m1/s1
• InChIKey: KPAKGRVXFHEWTD-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-8-(4-chlorobenzoyl)-3-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-8-(4-chlorobenzoyl)-3-methyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-8-(4-chlorobenzoyl)-3-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.240182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32605606
• LogD (pH = 7.4): 0.32550767
• Log P: 0.32606316
• Molar Refractivity: 80.5395 cm^3
• Polarizability: 30.832024 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -1.18
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1