2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 845683
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C18H26N2O3/c1-23-17-6-2-13(3-7-17)8-9-19-18(22)12-20-14-4-5-15(20)11-16(21)10-14/h2-3,6-7,14-16,21H,4-5,8-12H2,1H3,(H,19,22)/t14-,15+,16+
• InChIKey: BGFGXRHYDIYPOP-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.000573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6360896
• LogD (pH = 7.4): 0.121908605
• Log P: 0.78374046
• Molar Refractivity: 89.2281 cm^3
• Polarizability: 34.99944 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.29
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6