1-[(1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 782705
• 分子式: C14H19NO2S
• 平均质量: 265.37116
• 单一同位素质量: 265.11364985
• SMILES: N1([C@@H]2C[C@H](C[C@H]1CC2)O)C(=O)CCc1sccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1cccs1
• InChI: InChI=1S/C14H19NO2S/c16-12-8-10-3-4-11(9-12)15(10)14(17)6-5-13-2-1-7-18-13/h1-2,7,10-12,16H,3-6,8-9H2/t10-,11+,12+
• InChIKey: VPLRSUDULJHLOY-GDNZZTSVSA-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]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[(1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: (1R*,5S*)-8-[3-(2-thienyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.15911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4522445
• LogD (pH = 7.4): 1.4522449
• Log P: 1.4522449
• 摩尔折射率: 71.2318 cm^3
• 极化性: 27.782383 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.65
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3