1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 478854
• Molecular Formular: C17H19FN6O
• Molecular Mass: 342.3707632
• Monoisotopic Mass: 342.16043748
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H19FN6O/c1-19-14-11(18)10-20-16(22-14)24-8-6-17(7-9-24)15(25)21-12-4-2-3-5-13(12)23-17/h2-5,10,23H,6-9H2,1H3,(H,21,25)(H,19,20,22)
• InChIKey: OHTNBNONWPYRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.9737215
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3353616
• LogD (pH = 7.4): 1.4938639
• Log P: 1.49635
• Molar Refractivity: 97.8791 cm^3
• Polarizability: 33.907074 Å^3
• Polar Surface Area: 82.18 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 3
• Log P: 3.32
• LOG S: -4.53
• Polar Surface Area: 82.18 Å^2