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

• ChemBase ID: 589570
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C21H23FN4O/c22-18-6-3-16(4-7-18)2-1-11-25-13-17-5-8-19(25)15-26(14-17)21(27)20-12-23-9-10-24-20/h1-4,6-7,9-10,12,17,19H,5,8,11,13-15H2/b2-1+/t17-,19-/m1/s1
• InChIKey: BTNHLIIXPUMIMZ-FHSFFADKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.104019545
• LogD (pH = 7.4): 1.7498746
• Log P: 2.1160402
• Molar Refractivity: 103.2631 cm^3
• Polarizability: 38.943615 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.78
• LOG S: -3.39
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4