3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(2-methoxypyridin-3-yl)benzamide

• ChemBase ID: 586755
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1cc(C(=O)Nc2c(nccc2)OC)ccc1
• Canonical SMILES: COc1ncccc1NC(=O)c1cccc(c1)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C21H25N3O3/c1-27-21-19(6-3-9-22-21)23-20(26)15-5-2-4-14(10-15)13-24-16-7-8-17(24)12-18(25)11-16/h2-6,9-10,16-18,25H,7-8,11-13H2,1H3,(H,23,26)/t16-,17+,18+
• InChIKey: RFMNPSKINKMSCJ-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(2-methoxypyridin-3-yl)benzamide
• IUPAC Traditional name: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(2-methoxypyridin-3-yl)benzamide
• Synonyms: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N-(2-methoxypyridin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.137849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35430434
• LogD (pH = 7.4): 1.4044466
• Log P: 2.0690324
• Molar Refractivity: 105.3597 cm^3
• Polarizability: 39.97858 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -3.15
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 5