1-[(1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 461471
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: N1(C(=O)Cc2ccncc2)[C@@H]2C[C@H](C[C@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1ccncc1
• InChI: InChI=1S/C14H18N2O2/c17-13-8-11-1-2-12(9-13)16(11)14(18)7-10-3-5-15-6-4-10/h3-6,11-13,17H,1-2,7-9H2/t11-,12+,13+
• InChIKey: MDDVGLCIFLBNJR-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(pyridin-4-yl)ethanone
• 别名: (1R*,5S*)-8-(4-pyridinylacetyl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.15911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23620132
• LogD (pH = 7.4): -0.12456176
• Log P: -0.122877605
• 摩尔折射率: 67.43 cm^3
• 极化性: 26.376554 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.79
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2