8-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 854379
• Molecular Formular: C16H18FN5O2
• Molecular Mass: 331.3448232
• Monoisotopic Mass: 331.14445306
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1nc2c([nH]1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C16H18FN5O2/c1-20-9-15(23)22-5-4-21(7-13(22)16(20)24)8-14-18-11-3-2-10(17)6-12(11)19-14/h2-3,6,13H,4-5,7-9H2,1H3,(H,18,19)
• InChIKey: XHRZJKHEAAMVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80718535
• LogD (pH = 7.4): -0.48386833
• Log P: -0.4775388
• Molar Refractivity: 84.2623 cm^3
• Polarizability: 33.3977 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -2.85
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2