8-(2,3-dihydro-1H-inden-2-yl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 579707
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-18-11-16(21)20-7-6-19(10-15(20)17(18)22)14-8-12-4-2-3-5-13(12)9-14/h2-5,14-15H,6-11H2,1H3
• InChIKey: PELTVRVRQDYYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 0.4086514
• Molar Refractivity: 83.5432 cm^3
• Polarizability: 32.19082 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.662943
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8223121
• LogD (pH = 7.4): -0.10304169

供应商提供(Chembridge)

• Log P: 1.85
• LOG S: -2.96
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0