(1R,5S)-8-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 643486
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(nc(c(o1)C)CN1[C@H]2CC[C@@H]1CNC2)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C22H25N3O2/c1-14-20(13-25-15-7-8-16(25)12-23-11-15)24-22(27-14)19-9-10-21(26-2)18-6-4-3-5-17(18)19/h3-6,9-10,15-16,23H,7-8,11-13H2,1-2H3/t15-,16+
• InChIKey: NZRIASCFZKONEM-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-8-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-8-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21072939
• LogD (pH = 7.4): 1.0099604
• Log P: 2.9835463
• Molar Refractivity: 115.5894 cm^3
• Polarizability: 42.902634 Å^3
• Polar Surface Area: 50.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.77
• LOG S: -4.06
• Polar Surface Area: 50.53 Å^2
• Rotatable Bonds: 4