(1R,5S)-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 848125
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N1C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C16H23N5O2/c1-19-12-6-5-11(15(19)22)8-21(9-12)16(23)17-14-7-13(10-3-4-10)18-20(14)2/h7,10-12H,3-6,8-9H2,1-2H3,(H,17,23)/t11-,12+/m1/s1
• InChIKey: SWXFUWPKLCSJRS-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5S)-N-(5-cyclopropyl-2-methylpyrazol-3-yl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5S*)-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.234585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5104341
• LogD (pH = 7.4): 0.5107454
• Log P: 0.51075
• Molar Refractivity: 97.0832 cm^3
• Polarizability: 32.328835 Å^3
• Polar Surface Area: 70.47 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: 0.3
• LOG S: -3.08
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2