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

• ChemBase编号: 364834
• 分子式: C15H21FN4O2
• 平均质量: 308.3512432
• 单一同位素质量: 308.16485415
• SMILES: n1c(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)ncc(c1N1CCOCC1)F
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C15H21FN4O2/c16-13-9-17-15(18-14(13)19-3-5-22-6-4-19)20-10-1-2-11(20)8-12(21)7-10/h9-12,21H,1-8H2/t10-,11+,12+
• InChIKey: INOHMIHEZPPEQT-GDNZZTSVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(5-fluoro-4-morpholin-4-ylpyrimidin-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2072124
• LogD (pH = 7.4): 1.3052423
• Log P: 1.3066595
• 摩尔折射率: 81.7356 cm^3
• 极化性: 29.968294 Å^3
• 极化表面积: 61.72 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: 0.75
• LOG S: -2.09
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2