(1S,6R)-3-methyl-9-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 340186
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-22-12-15-8-7-14(11-18(22)24)23(15)20(26)16-9-10-17(21-19(16)25)13-5-3-2-4-6-13/h2-6,9-10,14-15H,7-8,11-12H2,1H3,(H,21,25)/t14-,15+/m1/s1
• InChIKey: JGTQFXYWFUGHHR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-methyl-9-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-methyl-9-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-methyl-9-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.108988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25162128
• LogD (pH = 7.4): 0.2508801
• Log P: 0.25163126
• Molar Refractivity: 98.7303 cm^3
• Polarizability: 37.146145 Å^3
• Polar Surface Area: 69.72 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: 0.44
• LOG S: -2.14
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2