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

• ChemBase ID: 487687
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17N3O5/c20-14(6-10-1-2-12-13(5-10)24-9-23-12)18-3-4-19-11(8-18)16(22)17-7-15(19)21/h1-2,5,11H,3-4,6-9H2,(H,17,22)
• InChIKey: YVMQGEFKESTQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.890319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2433485
• LogD (pH = 7.4): -1.2434713
• Log P: -1.2433469
• Molar Refractivity: 81.0591 cm^3
• Polarizability: 31.666136 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.48
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2