(1R,3S,5S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 688362
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1[C@@H]2CC[C@H]1C[C@H](C2)O)C
• InChI: InChI=1S/C14H21N3O/c1-3-10-8-15-9(2)16-14(10)17-11-4-5-12(17)7-13(18)6-11/h8,11-13,18H,3-7H2,1-2H3/t11-,12+,13+
• InChIKey: LGPQLEVWLFJTNN-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(5-ethyl-2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5200466
• LogD (pH = 7.4): 2.123709
• Log P: 2.1413932
• 摩尔折射率: 72.3367 cm^3
• 极化性: 27.098703 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.32
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2