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

• ChemBase编号: 583207
• 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(C2CCCC2)ccn1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H23N3O/c20-14-9-12-5-6-13(10-14)19(12)16-17-8-7-15(18-16)11-3-1-2-4-11/h7-8,11-14,20H,1-6,9-10H2/t12-,13+,14+
• InChIKey: RBTILIUYZFOQDW-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(4-cyclopentylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(4-cyclopentylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(4-cyclopentylpyrimidin-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): 2.4724264
• LogD (pH = 7.4): 2.4801607
• Log P: 2.4802604
• 摩尔折射率: 78.8953 cm^3
• 极化性: 30.130827 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: 3.0
• LOG S: -3.76
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2