(7R,9aR)-7-(hydroxymethyl)-6,9-dioxo-N-phenyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 317054
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C15H18N4O4/c20-9-11-14(22)19-7-6-18(8-12(19)13(21)17-11)15(23)16-10-4-2-1-3-5-10/h1-5,11-12,20H,6-9H2,(H,16,23)(H,17,21)/t11-,12-/m1/s1
• InChIKey: ZPVXNTFWGSJYFQ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,9aR)-7-(hydroxymethyl)-6,9-dioxo-N-phenyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: (7R,9aR)-7-(hydroxymethyl)-6,9-dioxo-N-phenyl-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: (7R,9aR)-7-(hydroxymethyl)-6,9-dioxo-N-phenyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.632646
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2713698
• LogD (pH = 7.4): -1.2715921
• Log P: -1.271367
• Molar Refractivity: 81.7397 cm^3
• Polarizability: 30.922241 Å^3
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.46
• LOG S: -0.7
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 2