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

• ChemBase ID: 863358
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)NCc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C17H22N4O4/c1-11(22)14-16(24)21-8-7-20(10-13(21)15(23)19-14)17(25)18-9-12-5-3-2-4-6-12/h2-6,11,13-14,22H,7-10H2,1H3,(H,18,25)(H,19,23)/t11-,13+,14+/m0/s1
• InChIKey: NHDQPUBVDVGFIF-IACUBPJLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.711392
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1478896
• LogD (pH = 7.4): -1.1480751
• Log P: -1.1478872
• Molar Refractivity: 89.2127 cm^3
• Polarizability: 34.58683 Å^3
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.42
• LOG S: -1.06
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 3