[(2S,6S)-11-methoxy-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 454461
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1nn2c(c1)nccc2)ccc(c3)OC
• InChI: InChI=1S/C20H20N4O4/c1-27-13-3-4-14-15-9-23(10-20(15,11-25)12-28-17(14)7-13)19(26)16-8-18-21-5-2-6-24(18)22-16/h2-8,15,25H,9-12H2,1H3/t15-,20-/m1/s1
• InChIKey: HUSBYDUEDNVIJS-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-11-methoxy-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-7-methoxy-2-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6260552
• LogD (pH = 7.4): 0.62605554
• Log P: 0.62605554
• 摩尔折射率: 111.4652 cm^3
• 极化性: 38.28359 Å^3
• 极化表面积: 89.19 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: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.93
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 3