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

• ChemBase ID: 639826
• Molecular Formular: C17H23FN2O2S
• Molecular Mass: 338.4401232
• Monoisotopic Mass: 338.14642721
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H23FN2O2S/c1-23(21,22)20-12-15-6-9-17(13-20)19(11-15)10-2-3-14-4-7-16(18)8-5-14/h2-5,7-8,15,17H,6,9-13H2,1H3/b3-2+/t15-,17-/m1/s1
• InChIKey: NGIZMKZSVSYXBR-QGBYBWSUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.024207786
• LogD (pH = 7.4): 1.537459
• Log P: 1.8063991
• Molar Refractivity: 90.8794 cm^3
• Polarizability: 35.463406 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -2.98
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3