1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one

• ChemBase ID: 463873
• Molecular Formular: C20H25F3N2O
• Molecular Mass: 366.4205096
• Monoisotopic Mass: 366.19189809
• SMILES: N1(C(=O)Cc2c(c(ccc2F)F)F)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C20H25F3N2O/c21-17-6-7-18(22)20(23)16(17)8-19(26)25-11-14-4-5-15(12-25)24(10-14)9-13-2-1-3-13/h6-7,13-15H,1-5,8-12H2/t14-,15-/m1/s1
• InChIKey: WCNSHICBWFOAMD-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2,3,6-trifluorophenyl)ethanone
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(2,3,6-trifluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.77
• LOG S: -5.09
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 94.0449 cm^3
• Polarizability: 35.72581 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.017786331
• LogD (pH = 7.4): 1.3821585
• Log P: 3.321861