(1S,6R)-9-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 346404
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(Cc2c(n3nccc3)ccc(c2)OC)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: COc1ccc(c(c1)CN1[C@@H]2CNC(=O)C[C@H]1CC2)n1cccn1
• InChI: InChI=1S/C18H22N4O2/c1-24-16-5-6-17(22-8-2-7-20-22)13(9-16)12-21-14-3-4-15(21)11-19-18(23)10-14/h2,5-9,14-15H,3-4,10-12H2,1H3,(H,19,23)/t14-,15+/m1/s1
• InChIKey: NJFUDXCMUFTNPU-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.23333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7321178
• LogD (pH = 7.4): -0.042738624
• Log P: 1.328326
• Molar Refractivity: 91.8409 cm^3
• Polarizability: 35.92549 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.23
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4