(1R,3S,5S)-8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 736119
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C19H22N2O5/c1-24-15-4-6-16(7-5-15)25-11-18-20-17(10-26-18)19(23)21-12-2-3-13(21)9-14(22)8-12/h4-7,10,12-14,22H,2-3,8-9,11H2,1H3/t12-,13+,14+
• InChIKey: YEIGKKJKNARQSM-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9246682
• LogD (pH = 7.4): 0.9246682
• Log P: 0.9246682
• Molar Refractivity: 92.7389 cm^3
• Polarizability: 35.900314 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.43
• LOG S: -2.76
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 5