N-methyl-4-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-4-oxobutanamide

• ChemBase ID: 864377
• Molecular Formular: C13H22N4O3
• Molecular Mass: 282.33878
• Monoisotopic Mass: 282.16919058
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCC(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C13H22N4O3/c1-14-11(18)3-4-12(19)17-8-7-16-6-5-15(2)13(20)10(16)9-17/h10H,3-9H2,1-2H3,(H,14,18)
• InChIKey: SXRVEZPVPWXHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-4-oxobutanamide
• IUPAC Traditional name: N-methyl-4-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazin-2-yl}-4-oxobutanamide
• Synonyms: N-methyl-4-(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.568691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4628983
• LogD (pH = 7.4): -2.337258
• Log P: -2.3353963
• Molar Refractivity: 73.3981 cm^3
• Polarizability: 28.4412 Å^3
• Polar Surface Area: 72.96 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: -0.44
• LOG S: -2.2
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3