5-methoxy-2-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyran-4-one

• ChemBase ID: 640863
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3cc(=O)c(co3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H23N3O4/c1-26-19-13-27-17(7-18(19)24)12-22-9-14-4-5-16(22)11-23(10-14)20(25)15-3-2-6-21-8-15/h2-3,6-8,13-14,16H,4-5,9-12H2,1H3/t14-,16-/m1/s1
• InChIKey: NHTVMEKTKJPXSW-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyran-4-one
• Synonyms: 5-methoxy-2-{[(1R*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.19254574
• LogD (pH = 7.4): 0.5741492
• Log P: 0.6016939
• Molar Refractivity: 102.4 cm^3
• Polarizability: 38.387787 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.04
• LOG S: -3.24
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4