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

• ChemBase编号: 544563
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: N1(C(=O)c2nc3c(c(=O)[nH][nH]3)c(c2)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc(C)c2c(n1)[nH][nH]c2=O)cccc3
• InChI: InChI=1S/C20H20N4O4/c1-11-6-14(21-17-16(11)18(26)23-22-17)19(27)24-7-13-12-4-2-3-5-15(12)28-10-20(13,8-24)9-25/h2-6,13,25H,7-10H2,1H3,(H2,21,22,23,26)/t13-,20-/m1/s1
• InChIKey: IYEKOYOZECEIOJ-ZUOKHONESA-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]-4-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-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]-4-methyl-1H,2H-pyrazolo[3,4-b]pyridin-3-one
• 别名: 6-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}-4-methyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 8.870137
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6236072
• LogD (pH = 7.4): 1.610998
• Log P: 1.6238041
• 摩尔折射率: 103.1852 cm^3
• 极化性: 37.830402 Å^3
• 极化表面积: 103.79 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: 3
• Log P: 0.65
• LOG S: -2.53
• 极化表面积: 111.31 Å^2
• 可自由旋转的化学键: 2