6-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 430599
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(=O)n(n1)C)cccc3
• InChI: InChI=1S/C18H19N3O4/c1-20-16(23)7-6-14(19-20)17(24)21-8-13-12-4-2-3-5-15(12)25-11-18(13,9-21)10-22/h2-7,13,22H,8-11H2,1H3/t13-,18-/m1/s1
• InChIKey: NMPZENMHTXWFSX-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.026306609
• LogD (pH = 7.4): -0.026306469
• Log P: -0.026306456
• 摩尔折射率: 91.4732 cm^3
• 极化性: 34.48757 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.51
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2