3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]propan-1-one

• ChemBase编号: 648627
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1c(nc(nc1C)O)C)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCc1c(C)nc(nc1C)O)cccc3
• InChI: InChI=1S/C21H25N3O4/c1-13-15(14(2)23-20(27)22-13)7-8-19(26)24-9-17-16-5-3-4-6-18(16)28-12-21(17,10-24)11-25/h3-6,17,25H,7-12H2,1-2H3,(H,22,23,27)/t17-,21-/m1/s1
• InChIKey: CPJJKEGEJAJYKQ-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]propan-1-one
• 别名: 5-{3-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.355227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8573274
• LogD (pH = 7.4): 0.85733384
• Log P: 0.8573344
• 摩尔折射率: 104.085 cm^3
• 极化性: 39.919815 Å^3
• 极化表面积: 95.78 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: 0.16
• LOG S: -3.44
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 4