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

• ChemBase ID: 528309
• Molecular Formular: C11H19N3O2
• Molecular Mass: 225.28746
• Monoisotopic Mass: 225.14772686
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CNCC2)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCNC2)C
• InChI: InChI=1S/C11H19N3O2/c1-7(2)5-8-11(16)14-4-3-12-6-9(14)10(15)13-8/h7-9,12H,3-6H2,1-2H3,(H,13,15)/t8-,9-/m1/s1
• InChIKey: NLDRBVBTFYONSV-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.454422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0607183
• LogD (pH = 7.4): -0.65468454
• Log P: -0.48798808
• Molar Refractivity: 59.1719 cm^3
• Polarizability: 23.504938 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.73
• LOG S: 1.05
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1