4-chlorophenyl (7R,9aR)-7-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 649526
• Molecular Formular: C15H16ClN3O4
• Molecular Mass: 337.75824
• Monoisotopic Mass: 337.08293369
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN3O4/c1-9-14(21)19-7-6-18(8-12(19)13(20)17-9)15(22)23-11-4-2-10(16)3-5-11/h2-5,9,12H,6-8H2,1H3,(H,17,20)/t9-,12-/m1/s1
• InChIKey: XRDMXPIPCMPEBV-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl (7R,9aR)-7-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: 4-chlorophenyl (7R,9aR)-7-methyl-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: 4-chlorophenyl (7R,9aR)-7-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.475781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74913424
• LogD (pH = 7.4): 0.7488153
• Log P: 0.7491383
• Molar Refractivity: 81.2702 cm^3
• Polarizability: 31.754066 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -1.67
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2