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

• ChemBase编号: 589934
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1c(nc(cc1N1CCC(N2C[C@@H]3[C@@H]([C@H](C2)CC3)O)CC1)C)N1CCCC1
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C21H33N5O/c1-15-12-19(23-21(22-15)25-8-2-3-9-25)24-10-6-18(7-11-24)26-13-16-4-5-17(14-26)20(16)27/h12,16-18,20,27H,2-11,13-14H2,1H3/t16-,17+,20+
• InChIKey: HLJLLMHKLUPINW-YRWFTTLQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.169424
• LogD (pH = 7.4): -0.63501316
• Log P: 1.9160213
• 摩尔折射率: 110.1775 cm^3
• 极化性: 41.273415 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 2.49
• LOG S: -3.03
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3