6-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 472476
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n12c(=O)c(C(=O)N3C[C@H]4[C@@](C3)(COc3c4cccc3)CO)c[nH]c1cc(n2)C
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1c[nH]c2n(c1=O)nc(c2)C)cccc3
• InChI: InChI=1S/C20H20N4O4/c1-12-6-17-21-7-14(19(27)24(17)22-12)18(26)23-8-15-13-4-2-3-5-16(13)28-11-20(15,9-23)10-25/h2-7,15,21,25H,8-11H2,1H3/t15-,20-/m1/s1
• InChIKey: XXQWKANRYLWQKO-FOIQADDNSA-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-4H,7H-pyrazolo[1,5-a]pyrimidin-7-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-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.883125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.08850116
• LogD (pH = 7.4): -0.08863489
• Log P: -0.08849925
• 摩尔折射率: 101.8369 cm^3
• 极化性: 38.231316 Å^3
• 极化表面积: 96.69 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: 2
• Log P: -0.15
• LOG S: -3.15
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 2