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

• ChemBase编号: 339417
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1c(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)cc(nc1N1CCOCC1)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1cc(C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H24N4O2/c1-11-8-15(18-16(17-11)19-4-6-22-7-5-19)20-12-2-3-13(20)10-14(21)9-12/h8,12-14,21H,2-7,9-10H2,1H3/t12-,13+,14+
• InChIKey: YKPWQKITONVOBJ-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(6-methyl-2-morpholin-4-ylpyrimidin-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39756095
• LogD (pH = 7.4): 0.92064124
• Log P: 1.2953277
• 摩尔折射率: 86.1107 cm^3
• 极化性: 31.985033 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: 1.07
• LOG S: -2.34
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2