2-(diethylamino)ethyl 2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetate

• ChemBase编号: 130191
• 分子式: C17H27NO3S
• 平均质量: 325.46618
• 单一同位素质量: 325.17116473
• SMILES: O=C(OCCN(CC)CC)C(O)(C1CCCC1)c1cccs1
• Canonical SMILES: CCN(CCOC(=O)C(c1cccs1)(C1CCCC1)O)CC
• InChI: InChI=1S/C17H27NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h7,10,13-14,20H,3-6,8-9,11-12H2,1-2H3
• InChIKey: ASXBIKGZCPZCAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)ethyl 2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetate
• IUPAC传统名: 2-(diethylamino)ethyl 2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetate
• 别名: WIN-2299

登记号

• CAS号: 15421-88-2
• PubChem SID: 162224475
• PubChem CID: 160714
• 维基百科标题: WIN-2299

理论计算性质

• Acid pKa: 11.182353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25219214
• LogD (pH = 7.4): 1.8637259
• Log P: 3.432544
• 摩尔折射率: 88.9878 cm^3
• 极化性: 35.10809 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true