(1R,3R,5S)-8-(3-fluorobenzoyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase ID: 825649
• Molecular Formular: C21H22FNO2
• Molecular Mass: 339.4032832
• Monoisotopic Mass: 339.16345717
• SMILES: N1(C(=O)c2cc(F)ccc2)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H22FNO2/c1-25-20-9-5-14(6-10-20)16-12-18-7-8-19(13-16)23(18)21(24)15-3-2-4-17(22)11-15/h2-6,9-11,16,18-19H,7-8,12-13H2,1H3/t16-,18+,19-
• InChIKey: XHEKTXVBXVZYAX-GGPHIMKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8-(3-fluorobenzoyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3R,5S)-8-(3-fluorobenzoyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• Synonyms: (3-endo)-8-(3-fluorobenzoyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0527897
• LogD (pH = 7.4): 4.0527897
• Log P: 4.0527897
• Molar Refractivity: 95.2764 cm^3
• Polarizability: 36.35607 Å^3
• Polar Surface Area: 29.54 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 3.57
• LOG S: -4.72
• Polar Surface Area: 29.54 Å^2