2-(3-fluoro-4-hydroxyphenyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 664847
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)Cc3cc(c(cc3)O)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C21H22FN3O3/c22-18-9-14(2-4-19(18)26)10-20(27)25-12-15-1-3-17(25)13-24(11-15)21(28)16-5-7-23-8-6-16/h2,4-9,15,17,26H,1,3,10-13H2/t15-,17+/m0/s1
• InChIKey: QCUOCLOKPUQUAQ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-hydroxyphenyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-fluoro-4-hydroxyphenyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: 2-fluoro-4-{2-[(1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.406909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3677586
• LogD (pH = 7.4): 1.3306572
• Log P: 1.3711423
• Molar Refractivity: 101.8348 cm^3
• Polarizability: 38.498055 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -1.82
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3