(3aR,5S,6S,7aS)-2-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 524823
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)Cc1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C18H25NO3S/c1-18(2,22)6-5-14-3-4-15(23-14)11-19-9-12-7-16(20)17(21)8-13(12)10-19/h3-4,12-13,16-17,20-22H,7-11H2,1-2H3/t12-,13+,16-,17-/m0/s1
• InChIKey: BJYUTSAWZRYCPR-RMHZUWNSSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.454853
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6732713
• LogD (pH = 7.4): -0.028228723
• Log P: 1.4631417
• 摩尔折射率: 89.6945 cm^3
• 极化性: 35.602177 Å^3
• 极化表面积: 63.93 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: 3
• Log P: 1.13
• LOG S: -1.6
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 4