(1S,9R)-11-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 485315
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: n12c([C@@H]3CN(Cc4c(n[nH]c4)c4ccc(cc4)F)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H21FN4O/c22-18-6-4-15(5-7-18)21-17(9-23-24-21)13-25-10-14-8-16(12-25)19-2-1-3-20(27)26(19)11-14/h1-7,9,14,16H,8,10-13H2,(H,23,24)
• InChIKey: CGUCLBICDOCNHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1S,5R)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8829201
• LogD (pH = 7.4): 0.7199643
• Log P: 2.307629
• Molar Refractivity: 105.5036 cm^3
• Polarizability: 39.89165 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.86
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3