8-(5-methoxyfuran-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 725082
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: C12CN(C(=O)c3oc(cc3)OC)CCN1CCNC2=O
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C13H17N3O4/c1-19-11-3-2-10(20-11)13(18)16-7-6-15-5-4-14-12(17)9(15)8-16/h2-3,9H,4-8H2,1H3,(H,14,17)
• InChIKey: MUJVVBFUFBOVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-methoxyfuran-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(5-methoxyfuran-2-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(5-methoxy-2-furoyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.111505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9845581
• LogD (pH = 7.4): -0.95501906
• Log P: -0.9546277
• Molar Refractivity: 69.6671 cm^3
• Polarizability: 26.842405 Å^3
• Polar Surface Area: 75.02 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: 0.09
• LOG S: -2.62
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2