8-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 834929
• Molecular Formular: C16H17N3O6
• Molecular Mass: 347.32268
• Monoisotopic Mass: 347.11173528
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17N3O6/c20-14-6-17-16(22)11-7-18(3-4-19(11)14)15(21)8-23-10-1-2-12-13(5-10)25-9-24-12/h1-2,5,11H,3-4,6-9H2,(H,17,22)
• InChIKey: KITZDNFKLZSPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(1,3-benzodioxol-5-yloxy)acetyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.800443
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.560785
• LogD (pH = 7.4): -1.5609362
• Log P: -1.5607831
• Molar Refractivity: 82.2993 cm^3
• Polarizability: 32.402576 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.18
• LOG S: -3.19
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 3