5-{[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 660162
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C[C@@]2([C@@H](c3c(OC2)cc(cc3)OC)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cc(=O)n2c([nH]1)cc(n2)C)ccc(c3)OC
• InChI: InChI=1S/C21H24N4O4/c1-13-5-19-22-14(6-20(27)25(19)23-13)8-24-9-17-16-4-3-15(28-2)7-18(16)29-12-21(17,10-24)11-26/h3-7,17,22,26H,8-12H2,1-2H3/t17-,21-/m1/s1
• InChIKey: PZTJXUMNWWFJNU-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.656141
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7912563
• LogD (pH = 7.4): -0.086055644
• Log P: 0.39008614
• 摩尔折射率: 109.6998 cm^3
• 极化性: 40.9646 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.92
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4