(1S,6R)-9-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 470317
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C18H20N4O3/c1-25-16-5-3-2-4-15(16)21-11-12(9-20-21)18(24)22-13-6-7-14(22)10-19-17(23)8-13/h2-5,9,11,13-14H,6-8,10H2,1H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: NFFVMLHYXYIWIJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6849165
• LogD (pH = 7.4): 0.6849214
• Log P: 0.6849216
• Molar Refractivity: 92.17 cm^3
• Polarizability: 35.42656 Å^3
• Polar Surface Area: 76.46 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: 1.14
• LOG S: -2.65
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3