(1R,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 618028
• Molecular Formular: C13H17F3N4
• Molecular Mass: 286.2960896
• Monoisotopic Mass: 286.14053122
• SMILES: c1(N2C[C@@H]3N[C@H](C2)CC3)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N2)(F)F
• InChI: InChI=1S/C13H17F3N4/c14-13(15,16)5-3-9-4-6-17-12(19-9)20-7-10-1-2-11(8-20)18-10/h4,6,10-11,18H,1-3,5,7-8H2/t10-,11+
• InChIKey: DYACWFGPRNKOKS-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9033983
• LogD (pH = 7.4): 0.044795804
• Log P: 2.292605
• Molar Refractivity: 69.3364 cm^3
• Polarizability: 25.559843 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -1.94
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3