(1R,5S)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 771222
• Molecular Formular: C16H21FN2
• Molecular Mass: 260.3497432
• Monoisotopic Mass: 260.1688769
• SMILES: N1(C[C@@H]2CC[C@H]1CNC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C16H21FN2/c17-15-6-3-13(4-7-15)2-1-9-19-12-14-5-8-16(19)11-18-10-14/h1-4,6-7,14,16,18H,5,8-12H2/b2-1+/t14-,16+/m1/s1
• InChIKey: RUXHYIMYNVBEOM-CDDNYBJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5S)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5S*)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9126171
• LogD (pH = 7.4): -0.09070506
• Log P: 2.701418
• Molar Refractivity: 77.7125 cm^3
• Polarizability: 29.825144 Å^3
• Polar Surface Area: 15.27 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: 2.82
• LOG S: -2.5
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3