(1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 595798
• Molecular Formular: C20H27FN2O2
• Molecular Mass: 346.4389832
• Monoisotopic Mass: 346.20565633
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)F)OC)CC=C(C)C
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H27FN2O2/c1-14(2)8-9-23-17-6-5-16(20(23)24)12-22(13-17)11-15-4-7-18(21)19(10-15)25-3/h4,7-8,10,16-17H,5-6,9,11-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: VPYCSINHXFZSGH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(4-fluoro-3-methoxybenzyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0138574
• LogD (pH = 7.4): 2.6567364
• Log P: 3.018589
• Molar Refractivity: 97.9432 cm^3
• Polarizability: 37.47338 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -4.65
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5