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

• ChemBase ID: 323124
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)OCc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C17H21N3O5/c1-11(21)14-16(23)20-8-7-19(9-13(20)15(22)18-14)17(24)25-10-12-5-3-2-4-6-12/h2-6,11,13-14,21H,7-10H2,1H3,(H,18,22)/t11-,13+,14+/m0/s1
• InChIKey: IPAUFMRFSMHZTP-IACUBPJLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.591332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41872978
• LogD (pH = 7.4): -0.41897422
• Log P: -0.41872665
• Molar Refractivity: 87.2629 cm^3
• Polarizability: 34.16324 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.55
• LOG S: -1.55
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4