(1R,5S)-8-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 356624
• Molecular Formular: C18H18FN5
• Molecular Mass: 323.3674232
• Monoisotopic Mass: 323.15462382
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: Fc1ccccc1c1cc(N2[C@@H]3CNC[C@H]2CC3)n2c(n1)ccn2
• InChI: InChI=1S/C18H18FN5/c19-15-4-2-1-3-14(15)16-9-18(24-17(22-16)7-8-21-24)23-12-5-6-13(23)11-20-10-12/h1-4,7-9,12-13,20H,5-6,10-11H2/t12-,13+
• InChIKey: FDDDKHUUYUQIKD-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-8-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane
• Synonyms: 7-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.039761964
• LogD (pH = 7.4): 1.4037344
• Log P: 3.0154884
• Molar Refractivity: 100.0729 cm^3
• Polarizability: 35.244106 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -2.64
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 2