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

• ChemBase ID: 313293
• Molecular Formular: C16H29N3O2
• Molecular Mass: 295.42036
• Monoisotopic Mass: 295.22597718
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)CC(C)C)C
• InChI: InChI=1S/C16H29N3O2/c1-11(2)5-6-18-7-8-19-14(10-18)15(20)17-13(16(19)21)9-12(3)4/h11-14H,5-10H2,1-4H3,(H,17,20)/t13-,14-/m1/s1
• InChIKey: FXFSYSCEXJFKIM-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87881607
• LogD (pH = 7.4): 0.8736678
• Log P: 1.505978
• Molar Refractivity: 82.8888 cm^3
• Polarizability: 32.688103 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -0.54
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3