1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 514227
• Molecular Formular: C20H27FN2O
• Molecular Mass: 330.4395832
• Monoisotopic Mass: 330.21074171
• SMILES: N1(C(=O)Cc2ccc(F)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H27FN2O/c21-18-7-4-15(5-8-18)10-20(24)23-13-17-6-9-19(14-23)22(12-17)11-16-2-1-3-16/h4-5,7-8,16-17,19H,1-3,6,9-14H2/t17-,19-/m1/s1
• InChIKey: VIMXFCUEUSGEKM-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(4-fluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.73
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 3.65

JChem

• Molar Refractivity: 93.6121 cm^3
• Polarizability: 36.30642 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): -0.33882013
• LogD (pH = 7.4): 0.9750895
• Log P: 3.0364573