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

• ChemBase ID: 710763
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)c1ccccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O3/c1-3-12(2)15-18(24)21-10-9-20(11-14(21)16(22)19-15)17(23)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3,(H,19,22)/t12-,14+,15-/m0/s1
• InChIKey: ADQGLBZCWMGZAW-CFVMTHIKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.117972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0540813
• LogD (pH = 7.4): 1.0540087
• Log P: 1.0540824
• Molar Refractivity: 89.3313 cm^3
• Polarizability: 34.40275 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -1.49
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2