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

• ChemBase编号: 366298
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: c1(scc(c1)CC(=O)N1CCC2(CC1)OCCCC2O)C(=O)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H23NO4S/c1-12(19)14-9-13(11-23-14)10-16(21)18-6-4-17(5-7-18)15(20)3-2-8-22-17/h9,11,15,20H,2-8,10H2,1H3
• InChIKey: DFWHQVGPYQECET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.938561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38234982
• LogD (pH = 7.4): 0.38234973
• Log P: 0.38234985
• 摩尔折射率: 88.1425 cm^3
• 极化性: 34.112534 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.22
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3