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

• ChemBase ID: 342616
• Molecular Formular: C22H26FN3
• Molecular Mass: 351.4603432
• Monoisotopic Mass: 351.21107607
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(F)cc1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H26FN3/c23-21-8-5-18(6-9-21)4-2-12-26-16-20-7-10-22(26)17-25(15-20)14-19-3-1-11-24-13-19/h1-6,8-9,11,13,20,22H,7,10,12,14-17H2/b4-2+/t20-,22+/m0/s1
• InChIKey: YZHDTGKPVUPCPT-ULJGNNCSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.023829771
• LogD (pH = 7.4): 2.1929228
• Log P: 3.5912666
• Molar Refractivity: 105.4629 cm^3
• Polarizability: 40.367653 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -1.84
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5