1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 543492
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: c1(C(=O)N2CC(C(C2)(O)C)(C)C)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CC(C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H19N3O2S/c1-5-8-9(18-14-13-8)10(16)15-6-11(2,3)12(4,17)7-15/h17H,5-7H2,1-4H3
• InChIKey: CEAQIRIJDHLQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: 1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• 别名: 1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3,4,4-trimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.157385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3346728
• LogD (pH = 7.4): 1.3346729
• Log P: 1.3346729
• 摩尔折射率: 70.4867 cm^3
• 极化性: 26.575983 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.54
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2