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

• ChemBase ID: 609768
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C16H20N4O4/c1-10(21)13-15(23)20-8-7-19(9-12(20)14(22)18-13)16(24)17-11-5-3-2-4-6-11/h2-6,10,12-13,21H,7-9H2,1H3,(H,17,24)(H,18,22)/t10-,12+,13+/m0/s1
• InChIKey: JXKKMHNMSONMLM-CYZMBNFOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.666732
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.85479456
• LogD (pH = 7.4): -0.8550001
• Log P: -0.85479194
• Molar Refractivity: 86.1585 cm^3
• Polarizability: 32.749046 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: -0.15
• LOG S: -0.89
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 2