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

• ChemBase编号: 738317
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C14H22N4O/c1-9-16-10(4-5-15)6-14(17-9)18-11-2-3-12(18)8-13(19)7-11/h6,11-13,19H,2-5,7-8,15H2,1H3/t11-,12+,13+
• InChIKey: QLCQAMRYTYNRTC-ITGUQSILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6281805
• LogD (pH = 7.4): -1.4355977
• Log P: 0.7033621
• 摩尔折射率: 75.3451 cm^3
• 极化性: 28.625124 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: 0.2
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3