8-[(2E)-hex-2-en-1-yl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 474820
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C/C=C/CCC
• Canonical SMILES: CCC/C=C/CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C14H23N3O2/c1-3-4-5-6-7-16-8-9-17-12(10-16)14(19)15(2)11-13(17)18/h5-6,12H,3-4,7-11H2,1-2H3/b6-5+
• InChIKey: IFCUZUKZCLBXCS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-hex-2-en-1-yl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-[(2E)-hex-2-en-1-yl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(2E)-hex-2-en-1-yl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.66257
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0806748
• LogD (pH = 7.4): 0.19094506
• Log P: 0.30288365
• Molar Refractivity: 75.234 cm^3
• Polarizability: 28.767132 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.09
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4