1-(4-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 621599
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(sc1)C(=O)C)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H24N2O2S/c1-12(19)16-7-13(11-21-16)8-17-9-14(15(20)10-17)18-5-3-2-4-6-18/h7,11,14-15,20H,2-6,8-10H2,1H3/t14-,15-/m0/s1
• InChIKey: PZWXBRZMGSRQSA-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.110603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.216565
• LogD (pH = 7.4): 0.5598006
• Log P: 1.5120894
• 摩尔折射率: 85.7182 cm^3
• 极化性: 33.362633 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4