2-(5-acetylthiophen-3-yl)-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 843370
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: c1(scc(c1)CC(=O)N1CCC2(CC1)OCCCC2OC)C(=O)C
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H25NO4S/c1-13(20)15-10-14(12-24-15)11-17(21)19-7-5-18(6-8-19)16(22-2)4-3-9-23-18/h10,12,16H,3-9,11H2,1-2H3
• InChIKey: SODDGQSNLJHBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 1-{4-[2-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0254763
• LogD (pH = 7.4): 1.0254763
• Log P: 1.0254763
• 摩尔折射率: 92.8937 cm^3
• 极化性: 36.013943 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4