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

• ChemBase编号: 484513
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C17H26N4O/c1-11-19-16(12-4-6-18-7-5-12)10-17(20-11)21-13-2-3-14(21)9-15(22)8-13/h10,12-15,18,22H,2-9H2,1H3/t13-,14+,15+
• InChIKey: VLAQLEFFJAWBSE-FICVDOATSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9913694
• LogD (pH = 7.4): -1.0589112
• Log P: 1.4383044
• 摩尔折射率: 87.7176 cm^3
• 极化性: 33.41846 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 0.57
• LOG S: -0.88
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2