2-({[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}(1,1-dioxo-1λ6-thiolan-3-yl)amino)acetic acid

• ChemBase编号: 243044
• 分子式: C11H15F2N3O4S
• 平均质量: 323.3163064
• 单一同位素质量: 323.07513342
• SMILES: n1(c(ncc1)CN(C1CS(=O)(=O)CC1)CC(=O)O)C(F)F
• Canonical SMILES: OC(=O)CN(C1CCS(=O)(=O)C1)Cc1nccn1C(F)F
• InChI: InChI=1S/C11H15F2N3O4S/c12-11(13)16-3-2-14-9(16)5-15(6-10(17)18)8-1-4-21(19,20)7-8/h2-3,8,11H,1,4-7H2,(H,17,18)
• InChIKey: IZZBDEXCGNQQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}(1,1-dioxo-1λ^6-thiolan-3-yl)amino)acetic acid
• IUPAC传统名: ({[1-(difluoromethyl)imidazol-2-yl]methyl}(1,1-dioxo-1λ^6-thiolan-3-yl)amino)acetic acid
• 别名: 2-({[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino)acetic acid

登记号

• MDL号: MFCD22578578
• PubChem SID: 164298954
• PubChem CID: 60839390

理论计算性质

• Acid pKa: 3.7895079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.187618
• LogD (pH = 7.4): -3.658313
• Log P: -2.0102413
• 摩尔折射率: 68.4237 cm^3
• 极化性: 27.17652 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -3.172

产品相关信息

• 纯度: 95%