(3S,9aR)-3-benzyl-8-(thiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 313712
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C19H19N3O3S/c23-17-15-12-21(19(25)16-7-4-10-26-16)8-9-22(15)18(24)14(20-17)11-13-5-2-1-3-6-13/h1-7,10,14-15H,8-9,11-12H2,(H,20,23)/t14-,15+/m0/s1
• InChIKey: HYUKOWWILNGPTB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7987175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2912242
• LogD (pH = 7.4): 1.2910726
• Log P: 1.2912263
• Molar Refractivity: 97.2436 cm^3
• Polarizability: 37.167725 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: 1.65
• LOG S: -1.74
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3