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

• ChemBase ID: 560779
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H19N3O4/c1-10(20)13-16(23)19-8-7-18(9-12(19)14(21)17-13)15(22)11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,17,21)/t10-,12+,13+/m0/s1
• InChIKey: GYHLLTOQBZKRKS-CYZMBNFOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.619548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9083195
• LogD (pH = 7.4): -0.9085485
• Log P: -0.9083165
• Molar Refractivity: 81.6972 cm^3
• Polarizability: 31.395298 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: -0.18
• LOG S: -0.37
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2