[(2S,6S)-4-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 625081
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cnn2c1ncc(c2)C)cccc3
• InChI: InChI=1S/C20H20N4O3/c1-13-6-21-18-15(7-22-24(18)8-13)19(26)23-9-16-14-4-2-3-5-17(14)27-12-20(16,10-23)11-25/h2-8,16,25H,9-12H2,1H3/t16-,20-/m1/s1
• InChIKey: VVELAJCQOLJDNC-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9112946
• LogD (pH = 7.4): 0.9112978
• Log P: 0.91129786
• 摩尔折射率: 110.4152 cm^3
• 极化性: 37.502037 Å^3
• 极化表面积: 79.96 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: -0.5
• LOG S: -2.74
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2