N-(furan-2-ylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 699637
• Molecular Formular: C13H16N4O4
• Molecular Mass: 292.29054
• Monoisotopic Mass: 292.11715501
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)NCc1occc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)NCc1ccco1
• InChI: InChI=1S/C13H16N4O4/c18-11-7-14-12(19)10-8-16(3-4-17(10)11)13(20)15-6-9-2-1-5-21-9/h1-2,5,10H,3-4,6-8H2,(H,14,19)(H,15,20)
• InChIKey: DHQFVQYMQMHYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-(2-furylmethyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.71181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0260723
• LogD (pH = 7.4): -2.0262575
• Log P: -2.0260699
• Molar Refractivity: 71.1472 cm^3
• Polarizability: 27.243933 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -2.4
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 2