2-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 820778
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cn1nc(C)c(cc1=O)C)cccc3
• InChI: InChI=1S/C20H23N3O4/c1-13-7-18(25)23(21-14(13)2)9-19(26)22-8-16-15-5-3-4-6-17(15)27-12-20(16,10-22)11-24/h3-7,16,24H,8-12H2,1-2H3/t16-,20-/m1/s1
• InChIKey: OJRXXJLGVGFGQS-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• Synonyms: 2-{2-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.112366825
• LogD (pH = 7.4): -0.11236682
• Log P: -0.1123668
• Molar Refractivity: 100.12 cm^3
• Polarizability: 38.154762 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.32
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3