(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl thiophene-2-carboxylate

• ChemBase编号: 187852
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: c1(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)sccc1
• Canonical SMILES: O=C(c1cccs1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H21NO2S/c17-15(14-7-4-10-19-14)18-11-12-5-3-9-16-8-2-1-6-13(12)16/h4,7,10,12-13H,1-3,5-6,8-9,11H2/t12-,13+/m0/s1
• InChIKey: KOUIWNVLIJBKHS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl thiophene-2-carboxylate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl thiophene-2-carboxylate

登记号

• PubChem SID: 164243762
• PubChem CID: 11873581

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.014900761
• LogD (pH = 7.4): 1.4642798
• Log P: 3.328701
• 摩尔折射率: 76.9557 cm^3
• 极化性: 30.069122 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds