(3aR,5R,6S,7aS)-2-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 820022
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)Cc1scc(c1)CN(C)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C16H26N2O2S/c1-17(2)6-11-3-14(21-10-11)9-18-7-12-4-15(19)16(20)5-13(12)8-18/h3,10,12-13,15-16,19-20H,4-9H2,1-2H3/t12-,13+,15+,16-
• InChIKey: JUKYJJSAYOILQZ-UPUJQMMVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-({4-[(dimethylamino)methyl]-2-thienyl}methyl)octahydro-1H-isoindole-5,6-diol

理论计算性质

Provided by Chembridge

• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -0.53

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.89723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.76639
• LogD (pH = 7.4): -1.5206728
• Log P: 0.86845315
• 摩尔折射率: 86.9483 cm^3
• 极化性: 33.909996 Å^3
• 极化表面积: 46.94 Å^2