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

• ChemBase ID: 516767
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)11-20-8-9-21-16(12-20)17(22)19-15(18(21)23)10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: HZJUGIQFNOGUNI-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4634285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7940706
• LogD (pH = 7.4): 0.9493998
• Log P: 1.5415792
• Molar Refractivity: 89.1562 cm^3
• Polarizability: 34.9115 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -0.36
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3