(1R,5S)-6-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 567369
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)C)C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)N1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C15H19N3O3/c1-9-5-11(6-13(19)16-9)15(21)18-7-10-3-4-12(8-18)17(2)14(10)20/h5-6,10,12H,3-4,7-8H2,1-2H3,(H,16,19)/t10-,12+/m1/s1
• InChIKey: JJUSIYLMQVKOSO-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-6-methyl-3-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-6-methyl-3-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9479356
• LogD (pH = 7.4): -0.94803655
• Log P: -0.94793224
• Molar Refractivity: 79.0239 cm^3
• Polarizability: 29.36205 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.17
• LOG S: -1.62
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 1