2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase ID: 864447
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1(nc(N2CC3N(CC2)CCN(C3)C)cnc1)C(=O)N1CCCC1
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H26N6O/c1-20-6-7-21-8-9-23(13-14(21)12-20)16-11-18-10-15(19-16)17(24)22-4-2-3-5-22/h10-11,14H,2-9,12-13H2,1H3
• InChIKey: VKDHVTYLPFCHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-6-(pyrrolidine-1-carbonyl)pyrazine
• Synonyms: 2-methyl-8-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]octahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.2202678
• LogD (pH = 7.4): -0.48321262
• Log P: 0.0840488
• Molar Refractivity: 94.2975 cm^3
• Polarizability: 35.492447 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.49
• LOG S: -2.03
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2