2-[(3-methylthiophen-2-yl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 624998
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC2(C1)CCNCC2)c1c(ccs1)C
• Canonical SMILES: OC(=O)C1CC2(CN1S(=O)(=O)c1sccc1C)CCNCC2
• InChI: InChI=1S/C14H20N2O4S2/c1-10-2-7-21-13(10)22(19,20)16-9-14(3-5-15-6-4-14)8-11(16)12(17)18/h2,7,11,15H,3-6,8-9H2,1H3,(H,17,18)
• InChIKey: HSFKNGUGPSVEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methylthiophen-2-yl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(3-methylthiophen-2-ylsulfonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(3-methyl-2-thienyl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.289363
• LogD (pH = 7.4): -1.287178
• Log P: -1.2866744
• 摩尔折射率: 82.787 cm^3
• 极化性: 33.319386 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -4.76
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2