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

• ChemBase ID: 496246
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nc(oc1)COc1ccccc1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-20(2)9-15-10-21(3,13-20)14-23(15)19(24)17-11-26-18(22-17)12-25-16-7-5-4-6-8-16/h4-8,11,15H,9-10,12-14H2,1-3H3/t15-,21-/m1/s1
• InChIKey: COIQAKGOOHSZQY-QVKFZJNVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4501572
• LogD (pH = 7.4): 3.4501572
• Log P: 3.4501572
• Molar Refractivity: 98.245 cm^3
• Polarizability: 38.220745 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: 3.43
• LOG S: -4.19
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4