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

• ChemBase ID: 458295
• Molecular Formular: C14H16F3N5O2
• Molecular Mass: 343.3043496
• Monoisotopic Mass: 343.12560944
• SMILES: C12N(C(=O)CNC1=O)CCN(c1nc(ccn1)CCC(F)(F)F)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H16F3N5O2/c15-14(16,17)3-1-9-2-4-18-13(20-9)21-5-6-22-10(8-21)12(24)19-7-11(22)23/h2,4,10H,1,3,5-8H2,(H,19,24)
• InChIKey: ATRWPKJUMNQKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1603565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17572425
• LogD (pH = 7.4): 0.18442906
• Log P: 0.18521756
• Molar Refractivity: 78.0106 cm^3
• Polarizability: 28.551329 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.87
• LOG S: -2.27
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3