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

• ChemBase ID: 404462
• Molecular Formular: C17H24FN3
• Molecular Mass: 289.3909632
• Monoisotopic Mass: 289.195426
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H24FN3/c18-13-2-4-14(5-3-13)21-7-1-6-20(8-9-21)12-17-15-10-19-11-16(15)17/h2-5,15-17,19H,1,6-12H2/t15-,16+,17+
• InChIKey: ATVTVYLBDOOYQN-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.9821067
• LogD (pH = 7.4): -3.4994788
• Log P: 1.6125122
• Molar Refractivity: 84.5319 cm^3
• Polarizability: 32.24071 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: 1.97
• LOG S: -1.99
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3