2-({spiro[2.5]octan-1-ylmethyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 551590
• 分子式: C16H25NOS
• 平均质量: 279.4408
• 单一同位素质量: 279.16568543
• SMILES: C12(C(C1)CN(Cc1sccc1)CCO)CCCCC2
• Canonical SMILES: OCCN(CC1CC21CCCCC2)Cc1cccs1
• InChI: InChI=1S/C16H25NOS/c18-9-8-17(13-15-5-4-10-19-15)12-14-11-16(14)6-2-1-3-7-16/h4-5,10,14,18H,1-3,6-9,11-13H2
• InChIKey: CEBDPERFGXPCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({spiro[2.5]octan-1-ylmethyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({spiro[2.5]octan-1-ylmethyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[(spiro[2.5]oct-1-ylmethyl)(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.592549
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.045517113
• LogD (pH = 7.4): 1.4658848
• Log P: 3.3750455
• 摩尔折射率: 80.7494 cm^3
• 极化性: 31.762959 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.07
• LOG S: -2.53
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6