(1S,6R)-3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 666241
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: N1(C(=O)c2ccc(c3[nH]ncc3)cc2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H20N4O2/c1-21-11-15-7-6-14(10-17(21)23)22(15)18(24)13-4-2-12(3-5-13)16-8-9-19-20-16/h2-5,8-9,14-15H,6-7,10-11H2,1H3,(H,19,20)/t14-,15+/m1/s1
• InChIKey: WGIJXWOLCYDCDZ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.776291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85171175
• LogD (pH = 7.4): 0.8518413
• Log P: 0.85186094
• Molar Refractivity: 90.9429 cm^3
• Polarizability: 35.38931 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.05
• LOG S: -2.92
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2