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

• ChemBase ID: 373238
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CCCN1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O3/c24-17(6-3-7-21-11-14-4-1-2-5-15(14)12-21)22-8-9-23-16(13-22)19(26)20-10-18(23)25/h1-2,4-5,16H,3,6-13H2,(H,20,26)
• InChIKey: YDLNQOTUFWBZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.205733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2821105
• LogD (pH = 7.4): -1.5172836
• Log P: -0.80804735
• Molar Refractivity: 96.6209 cm^3
• Polarizability: 37.252895 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -2.26
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4