(1S,6R)-9-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 495774
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(nc(c(o1)C)CN1[C@H]2CC(=O)NC[C@@H]1CC2)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C23H25N3O3/c1-14-20(13-26-15-7-8-16(26)12-24-22(27)11-15)25-23(29-14)19-9-10-21(28-2)18-6-4-3-5-17(18)19/h3-6,9-10,15-16H,7-8,11-13H2,1-2H3,(H,24,27)/t15-,16+/m1/s1
• InChIKey: SEALHNMCIFENKQ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.232026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14143206
• LogD (pH = 7.4): 1.6325963
• Log P: 2.479679
• Molar Refractivity: 120.3679 cm^3
• Polarizability: 44.38996 Å^3
• Polar Surface Area: 67.6 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: 2.52
• LOG S: -4.21
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4