(1R,3S,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 657677
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: N1(c2cc(ncn2)OC)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: COc1ncnc(c1)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C12H17N3O2/c1-17-12-6-11(13-7-14-12)15-8-2-3-9(15)5-10(16)4-8/h6-10,16H,2-5H2,1H3/t8-,9+,10+
• InChIKey: RLNTVXADIIXWRQ-MYJAWHEDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(6-methoxypyrimidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9705046
• LogD (pH = 7.4): 1.031576
• Log P: 1.0324143
• 摩尔折射率: 64.8468 cm^3
• 极化性: 24.275581 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.74
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2