(1R,5R)-3-(3-phenyl-1H-pyrazole-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 512695
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(C(=O)N2C[C@@H]3C(=O)N[C@@H](C2)CCC3)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C1N[C@@H]2CCC[C@@H]1CN(C2)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c23-17-13-7-4-8-14(20-17)11-22(10-13)18(24)15-9-19-21-16(15)12-5-2-1-3-6-12/h1-3,5-6,9,13-14H,4,7-8,10-11H2,(H,19,21)(H,20,23)/t13-,14-/m1/s1
• InChIKey: HGGRAJHIVCETET-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(3-phenyl-1H-pyrazole-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1R,5R)-3-(3-phenyl-1H-pyrazole-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.800057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5870314
• LogD (pH = 7.4): 1.5868884
• Log P: 1.5870602
• Molar Refractivity: 90.6304 cm^3
• Polarizability: 35.40546 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.21
• LOG S: -2.7
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2