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

• ChemBase ID: 516040
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(ncc(s1)CN1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C18H21N3O2S/c1-23-16-5-3-2-4-15(16)18-20-10-14(24-18)11-21-12-6-7-13(21)9-19-17(22)8-12/h2-5,10,12-13H,6-9,11H2,1H3,(H,19,22)/t12-,13+/m1/s1
• InChIKey: PGSRJGKLNLACMG-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8577055
• LogD (pH = 7.4): 0.8840579
• Log P: 2.0585098
• Molar Refractivity: 103.5733 cm^3
• Polarizability: 36.912655 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.02
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4