N-(2H-1,3-benzodioxol-5-yl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 484714
• Molecular Formular: C15H16N4O5
• Molecular Mass: 332.31134
• Monoisotopic Mass: 332.11206963
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)Nc1cc3c(OCO3)cc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N4O5/c20-13-6-16-14(21)10-7-18(3-4-19(10)13)15(22)17-9-1-2-11-12(5-9)24-8-23-11/h1-2,5,10H,3-4,6-8H2,(H,16,21)(H,17,22)
• InChIKey: NTJOQSSTFUXXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.762063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1699898
• LogD (pH = 7.4): -1.1701549
• Log P: -1.1699878
• Molar Refractivity: 81.469 cm^3
• Polarizability: 30.997673 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.65
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 1