(1S,5R)-6-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 588848
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O5/c1-21(2)7-14-8-22(3,11-21)12-24(14)20(25)16-9-27-19(23-16)10-26-15-4-5-17-18(6-15)29-13-28-17/h4-6,9,14H,7-8,10-13H2,1-3H3/t14-,22-/m1/s1
• InChIKey: XKQOTVLERWREEX-JLCFBVMHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0733905
• LogD (pH = 7.4): 3.0733905
• Log P: 3.0733905
• Molar Refractivity: 104.0119 cm^3
• Polarizability: 40.732384 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.07
• LOG S: -3.46
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4