1-{[(1,1-dioxo-1λ6-thiolan-3-yl)carbamoyl]methyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 124749
• 分子式: C12H19NO5S
• 平均质量: 289.34796
• 单一同位素质量: 289.09839371
• SMILES: S1(=O)(=O)CC(NC(=O)CC2(C(=O)O)CCCC2)CC1
• Canonical SMILES: O=C(CC1(CCCC1)C(=O)O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H19NO5S/c14-10(13-9-3-6-19(17,18)8-9)7-12(11(15)16)4-1-2-5-12/h9H,1-8H2,(H,13,14)(H,15,16)
• InChIKey: UIKZWHRHFUWPCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]methyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-{[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]methyl}cyclopentane-1-carboxylic acid
• 别名: 1-(2-((1,1-dioxidotetrahydrothiophen-3-yl)amino)-2-oxoethyl)cyclopentanecarboxylic acid

登记号

• PubChem SID: 162219102
• PubChem CID: 43396539

理论计算性质

• Acid pKa: 3.8888113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.293798
• LogD (pH = 7.4): -3.896622
• Log P: -0.6772539
• 摩尔折射率: 67.2822 cm^3
• 极化性: 27.428312 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true