(1R,3S,5S)-8-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 525361
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(nc(c1)C(C)C)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C15H23N3O/c1-9(2)14-8-15(17-10(3)16-14)18-11-4-5-12(18)7-13(19)6-11/h8-9,11-13,19H,4-7H2,1-3H3/t11-,12+,13+
• InChIKey: JCNXSRGABYMYFL-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(6-isopropyl-2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(6-isopropyl-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): 1.4722406
• LogD (pH = 7.4): 2.540759
• Log P: 2.6077063
• 摩尔折射率: 76.4874 cm^3
• 极化性: 28.936687 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: 1.94
• LOG S: -2.76
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2