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

• ChemBase ID: 838439
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(C(=O)Oc1ccc(cc1)C)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O5/c1-10-2-4-11(5-3-10)24-16(23)18-6-7-19-13(8-18)14(21)17-12(9-20)15(19)22/h2-5,12-13,20H,6-9H2,1H3,(H,17,21)/t12-,13-/m1/s1
• InChIKey: SKRYSZPFCOWEGW-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.466193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38839912
• LogD (pH = 7.4): -0.3887252
• Log P: -0.38839495
• Molar Refractivity: 83.0503 cm^3
• Polarizability: 32.247135 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: 0.58
• LOG S: -1.29
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3