(1S,5R)-6-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 627929
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C22H28N2O4/c1-21(2)9-15-10-22(3,13-21)14-24(15)20(25)18-11-28-19(23-18)12-27-17-7-5-16(26-4)6-8-17/h5-8,11,15H,9-10,12-14H2,1-4H3/t15-,22-/m1/s1
• InChIKey: HBSHBIVLFHBTEJ-IVZQSRNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-6-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• Synonyms: (1S*,5R*)-6-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.292486
• LogD (pH = 7.4): 3.292486
• Log P: 3.292486
• Molar Refractivity: 104.7082 cm^3
• Polarizability: 40.7502 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.52
• LOG S: -3.97
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4