(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-8-azabicyclo[3.2.1]octane

• ChemBase ID: 600001
• Molecular Formular: C21H26FN3O
• Molecular Mass: 355.4490432
• Monoisotopic Mass: 355.20599069
• SMILES: N1([C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C21H26FN3O/c1-14-7-16(3-6-20(14)22)17-8-18-4-5-19(9-17)25(18)12-15-10-23-21(13-26-2)24-11-15/h3,6-7,10-11,17-19H,4-5,8-9,12-13H2,1-2H3/t17-,18+,19-
• InChIKey: BCWBMUCJDHSHGB-REPLKXPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-8-azabicyclo[3.2.1]octane
• Synonyms: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6633972
• LogD (pH = 7.4): 2.4275846
• Log P: 3.6607966
• Molar Refractivity: 101.2674 cm^3
• Polarizability: 38.642117 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -2.78
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5