(3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-(4-methylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 570213
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H21N3O4/c1-10-3-5-12(6-4-10)16(23)19-7-8-20-13(9-19)15(22)18-14(11(2)21)17(20)24/h3-6,11,13-14,21H,7-9H2,1-2H3,(H,18,22)/t11-,13+,14+/m0/s1
• InChIKey: UGKXBTOULGEEPP-IACUBPJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-(4-methylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-(4-methylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-(4-methylbenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39489856
• LogD (pH = 7.4): -0.39516214
• Log P: -0.39489508
• Molar Refractivity: 86.7384 cm^3
• Polarizability: 33.150745 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.32
• LOG S: -0.88
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2