1-(dimethyl-1,3-thiazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 855786
• 分子式: C13H20N2O2S
• 平均质量: 268.3751
• 单一同位素质量: 268.12454889
• SMILES: c1(C(=O)N2CC(C(C2)(O)C)(C)C)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CC(C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H20N2O2S/c1-8-10(18-9(2)14-8)11(16)15-6-12(3,4)13(5,17)7-15/h17H,6-7H2,1-5H3
• InChIKey: KZTSPKOQDPSVLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3,4,4-trimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.157386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8271679
• LogD (pH = 7.4): 0.8272558
• Log P: 0.827257
• 摩尔折射率: 71.2109 cm^3
• 极化性: 27.302309 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.66
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1