N-(adamantan-1-yl)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 537297
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)NC13CC4CC(C3)CC(C1)C4)C2
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H28N4O3/c1-21-11-16(24)23-3-2-22(10-15(23)17(21)25)18(26)20-19-7-12-4-13(8-19)6-14(5-12)9-19/h12-15H,2-11H2,1H3,(H,20,26)
• InChIKey: XDNGEEDSEWTWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: N-(adamantan-1-yl)-8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-1-adamantyl-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.31
• LOG S: -3.81
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -0.49570802
• LogD (pH = 7.4): -0.4957072
• Log P: -0.49570718
• Molar Refractivity: 94.6572 cm^3
• Polarizability: 36.906532 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.020718
• H Acceptors: 3
• H Donor: 1