4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 356773
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C14H19N3O2/c1-9-6-10(7-13(18)15-9)14(19)17-5-4-11-2-3-12(8-17)16-11/h6-7,11-12,16H,2-5,8H2,1H3,(H,15,18)/t11-,12+/m1/s1
• InChIKey: GDEXEOLAFLBQRT-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one
• Synonyms: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.128487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8923533
• LogD (pH = 7.4): -3.5787117
• Log P: -1.0611154
• Molar Refractivity: 73.9814 cm^3
• Polarizability: 27.800093 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.78
• LOG S: -1.75
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1