(1R,3s,6r,8S)-4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 470599
• Molecular Formular: C21H22F2N2O3
• Molecular Mass: 388.4077864
• Monoisotopic Mass: 388.15984901
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C21H22F2N2O3/c22-17-2-1-3-18(23)20(17)27-11-16-9-19(24-28-16)21(26)25-10-14-5-12-4-13(6-14)8-15(25)7-12/h1-3,9,12-15H,4-8,10-11H2/t12-,13+,14+,15-
• InChIKey: IZXZHHOTCRRRDH-PYHGIMPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5948637
• LogD (pH = 7.4): 3.5948637
• Log P: 3.5948637
• Molar Refractivity: 98.4351 cm^3
• Polarizability: 36.959312 Å^3
• Polar Surface Area: 55.57 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: 3.25
• LOG S: -4.8
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4