(1S,5R)-3-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 680619
• Molecular Formular: C20H23FN4O3
• Molecular Mass: 386.4200232
• Monoisotopic Mass: 386.17541884
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C20H23FN4O3/c1-28-9-8-25-14-7-6-13(19(25)26)11-24(12-14)20(27)18-10-17(22-23-18)15-4-2-3-5-16(15)21/h2-5,10,13-14H,6-9,11-12H2,1H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: SRILHQWRFMKLBR-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3817675
• LogD (pH = 7.4): 1.3724216
• Log P: 1.3818952
• Molar Refractivity: 102.0635 cm^3
• Polarizability: 39.48279 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -2.42
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5