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

• ChemBase编号: 561527
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(cc(n1)C)C1CCC1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C16H23N3O/c1-10-7-15(11-3-2-4-11)18-16(17-10)19-12-5-6-13(19)9-14(20)8-12/h7,11-14,20H,2-6,8-9H2,1H3/t12-,13+,14+
• InChIKey: KRMHCLZTPPOQKZ-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.116748
• LogD (pH = 7.4): 2.1663897
• Log P: 2.1670618
• 摩尔折射率: 78.8858 cm^3
• 极化性: 30.053389 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: 2.89
• LOG S: -3.66
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2