1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase ID: 677106
• Molecular Formular: C22H32FN3O
• Molecular Mass: 373.5073832
• Monoisotopic Mass: 373.25294088
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)C(=O)CCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C22H32FN3O/c1-16-13-17(3-6-21(16)23)18-14-19-4-5-20(15-18)26(19)22(27)7-8-25-11-9-24(2)10-12-25/h3,6,13,18-20H,4-5,7-12,14-15H2,1-2H3/t18-,19+,20-
• InChIKey: BAXXJUBHAXHJMP-ACDBMABISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• Synonyms: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-[3-(4-methyl-1-piperazinyl)propanoyl]-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.043507487
• LogD (pH = 7.4): 1.7059871
• Log P: 2.8453388
• Molar Refractivity: 107.3624 cm^3
• Polarizability: 41.440952 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.22
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4