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

• ChemBase编号: 757245
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)Cc1sc(cc1)CN1CCCCC1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C19H30N2O2S/c22-18-8-14-10-21(11-15(14)9-19(18)23)13-17-5-4-16(24-17)12-20-6-2-1-3-7-20/h4-5,14-15,18-19,22-23H,1-3,6-13H2/t14-,15+,18+,19-
• InChIKey: OUXGETMGYIBRLU-DJDHSFSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.897233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.196304
• LogD (pH = 7.4): -0.9819165
• Log P: 1.8512586
• 摩尔折射率: 98.8744 cm^3
• 极化性: 38.70627 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 0.86
• LOG S: -1.48
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4