(1R,5S,6S)-6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 386910
• Molecular Formular: C16H22FN3
• Molecular Mass: 275.3643832
• Monoisotopic Mass: 275.17977594
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H22FN3/c17-15-3-1-2-4-16(15)20-7-5-19(6-8-20)11-14-12-9-18-10-13(12)14/h1-4,12-14,18H,5-11H2/t12-,13+,14+
• InChIKey: GYUCFPDYEHOIKS-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r*)-6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3978944
• LogD (pH = 7.4): -2.5093036
• Log P: 1.5525526
• Molar Refractivity: 79.6665 cm^3
• Polarizability: 30.400568 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.93
• LOG S: -1.85
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3