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

• ChemBase ID: 716777
• Molecular Formular: C15H16ClN3O5
• Molecular Mass: 353.75764
• Monoisotopic Mass: 353.07784831
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CO)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: OC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN3O5/c16-9-1-3-10(4-2-9)24-15(23)18-5-6-19-12(7-18)13(21)17-11(8-20)14(19)22/h1-4,11-12,20H,5-8H2,(H,17,21)/t11-,12+/m0/s1
• InChIKey: AVWFHBKIYRLIQQ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.053648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29778242
• LogD (pH = 7.4): -0.2986248
• Log P: -0.29777166
• Molar Refractivity: 82.8139 cm^3
• Polarizability: 32.43888 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -1.54
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3