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

• ChemBase ID: 782032
• 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)Oc1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C17H21N3O5/c1-10-3-5-12(6-4-10)25-17(24)19-7-8-20-13(9-19)15(22)18-14(11(2)21)16(20)23/h3-6,11,13-14,21H,7-9H2,1-2H3,(H,18,22)/t11-,13+,14+/m0/s1
• InChIKey: IBYUHLZYVLXCRG-IACUBPJLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.506712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.028176276
• LogD (pH = 7.4): 0.02787925
• Log P: 0.028180065
• Molar Refractivity: 87.4691 cm^3
• Polarizability: 34.073124 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: 0.89
• LOG S: -1.49
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3