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编号: 820778
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 14.884791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.112366825
• LogD (pH = 7.4): -0.11236682
• Log P: -0.1123668
• 摩尔折射率: 100.12 cm^3
• 极化性: 38.154762 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.32
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3