N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}thiophene-2-carboxamide

• ChemBase编号: 193275
• 分子式: C17H23Cl3N2O2S
• 平均质量: 425.80072
• 单一同位素质量: 424.05458203
• SMILES: N(C(=O)c1sccc1)C(C(Cl)(Cl)Cl)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cccs1)NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H23Cl3N2O2S/c18-17(19,20)16(21-15(23)14-7-4-10-25-14)24-11-12-5-3-9-22-8-2-1-6-13(12)22/h4,7,10,12-13,16H,1-3,5-6,8-9,11H2,(H,21,23)/t12-,13+,16?/m0/s1
• InChIKey: RVESFUQJOGLCIX-FTLRAWMYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}thiophene-2-carboxamide
• IUPAC传统名: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}thiophene-2-carboxamide

登记号

• PubChem SID: 164249185
• PubChem CID: 16398049

理论计算性质

• Acid pKa: 13.778419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9280874
• LogD (pH = 7.4): 2.3561642
• Log P: 4.253599
• 摩尔折射率: 104.6411 cm^3
• 极化性: 40.3493 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 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