8-[3-(pyridin-3-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 651340
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CCc1cnccc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C15H18N4O3/c20-13(4-3-11-2-1-5-16-8-11)18-6-7-19-12(10-18)15(22)17-9-14(19)21/h1-2,5,8,12H,3-4,6-7,9-10H2,(H,17,22)
• InChIKey: ATJBRVUAQGTQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.069741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7315971
• LogD (pH = 7.4): -1.641089
• Log P: -1.6396842
• Molar Refractivity: 77.7363 cm^3
• Polarizability: 30.080957 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.05
• LOG S: -0.52
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3