2-butoxy-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 702233
• Molecular Formular: C21H28F2N2O2
• Molecular Mass: 378.4560264
• Monoisotopic Mass: 378.21188459
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H28F2N2O2/c1-2-3-8-27-13-19(26)25-12-18(15-9-16(22)11-17(23)10-15)21-20(25)14-4-6-24(21)7-5-14/h9-11,14,18,20-21H,2-8,12-13H2,1H3/t18-,20-,21-/m1/s1
• InChIKey: BWPKFPDJJDIPLT-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-butoxy-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (2R*,3S*,6R*)-5-(butoxyacetyl)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.82
• LOG S: -5.22
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 100.0674 cm^3
• Polarizability: 38.55161 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.768806
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1955649
• LogD (pH = 7.4): 2.616874
• Log P: 2.7892234