phenyl (7R,9aR)-7-[(1S)-1-hydroxyethyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 789247
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccccc1
• InChI: InChI=1S/C16H19N3O5/c1-10(20)13-15(22)19-8-7-18(9-12(19)14(21)17-13)16(23)24-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,17,21)/t10-,12+,13+/m0/s1
• InChIKey: REASGNCHTJFTFL-CYZMBNFOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.490058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48524526
• LogD (pH = 7.4): -0.4855539
• Log P: -0.48524132
• Molar Refractivity: 82.4279 cm^3
• Polarizability: 32.320423 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: 0.39
• LOG S: -1.06
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3