5-methoxy-2-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H-pyran-4-one

• ChemBase ID: 369107
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O4/c1-26-19-13-27-18(8-17(19)24)20(25)23-10-14-5-6-16(12-23)22(9-14)11-15-4-2-3-7-21-15/h2-4,7-8,13-14,16H,5-6,9-12H2,1H3/t14-,16-/m1/s1
• InChIKey: BDPXWYUGRAFRBI-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyran-4-one
• Synonyms: 5-methoxy-2-{[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.13759016
• LogD (pH = 7.4): 0.69701886
• Log P: 0.7306969
• Molar Refractivity: 101.38 cm^3
• Polarizability: 38.596226 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: -0.54
• LOG S: -1.44
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4