3-(1,3-benzoxazol-2-yl)-7-hydroxy-8-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}-2H-chromen-2-one

• ChemBase ID: 191161
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: c1(c2nc3c(o2)cccc3)c(=O)oc2c(CN3[C@@H]4C[C@](C3)(CC(C4)(C)C)C)c(ccc2c1)O
• Canonical SMILES: O=c1oc2c(cc1c1nc3c(o1)cccc3)ccc(c2CN1C[C@]2(C[C@@H]1CC(C2)(C)C)C)O
• InChI: InChI=1S/C27H28N2O4/c1-26(2)11-17-12-27(3,14-26)15-29(17)13-19-21(30)9-8-16-10-18(25(31)33-23(16)19)24-28-20-6-4-5-7-22(20)32-24/h4-10,17,30H,11-15H2,1-3H3/t17-,27-/m0/s1
• InChIKey: ZQZBEZCZTRKITD-SOKVYYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)-7-hydroxy-8-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}-2H-chromen-2-one
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)-7-hydroxy-8-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}chromen-2-one

Database IDs

• PubChem SID: 164247071
• PubChem CID: 71753135

CALCULATED PROPERTIES

• Acid pKa: 6.532951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.614038
• LogD (pH = 7.4): 3.5967758
• Log P: 3.636038
• Molar Refractivity: 125.2416 cm^3
• Polarizability: 49.792202 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds