(1R,3s,6r,8S)-4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 408603
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: c1(nc(c(o1)C)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)F
• InChI: InChI=1S/C22H27FN2O2/c1-13-21(24-22(27-13)19-10-18(26-2)3-4-20(19)23)12-25-11-16-6-14-5-15(7-16)9-17(25)8-14/h3-4,10,14-17H,5-9,11-12H2,1-2H3/t14-,15+,16+,17-
• InChIKey: SLRGELYRIOWVRT-ZYGGUILKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6798573
• LogD (pH = 7.4): 2.1981454
• Log P: 3.948391
• Molar Refractivity: 112.768 cm^3
• Polarizability: 40.11993 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.59
• LOG S: -4.82
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3