(1S,5R)-6-methyl-3-(1-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 790297
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C15H22N4O2/c1-3-8-19-13(6-7-16-19)15(21)18-9-11-4-5-12(10-18)17(2)14(11)20/h6-7,11-12H,3-5,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: AEVKOAMQNPHYKO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-methyl-3-(1-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-methyl-3-(2-propylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-methyl-3-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25608554
• LogD (pH = 7.4): 0.25609934
• Log P: 0.25609952
• Molar Refractivity: 90.528 cm^3
• Polarizability: 29.944601 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -1.04
• LOG S: -1.74
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3