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

• ChemBase ID: 571975
• Molecular Formular: C15H28N4O2
• Molecular Mass: 296.40842
• Monoisotopic Mass: 296.22122616
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(CC2)CC(C)C
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CC(C)C
• InChI: InChI=1S/C15H28N4O2/c1-11(2)9-18-7-8-19-13(10-18)14(20)17-12(15(19)21)5-3-4-6-16/h11-13H,3-10,16H2,1-2H3,(H,17,20)/t12-,13+/m0/s1
• InChIKey: BTCVKWTUTDCRHK-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.669628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.6062036
• LogD (pH = 7.4): -3.4404936
• Log P: -0.39620736
• Molar Refractivity: 81.8494 cm^3
• Polarizability: 32.378 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: 1.44
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5