1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-methanesulfonylpropan-1-one

• ChemBase编号: 546921
• 分子式: C11H21NO4S
• 平均质量: 263.35374
• 单一同位素质量: 263.11912916
• SMILES: N1(C(=O)CCS(=O)(=O)C)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)CCS(=O)(=O)C
• InChI: InChI=1S/C11H21NO4S/c1-10(2)7-12(8-11(10,3)14)9(13)5-6-17(4,15)16/h14H,5-8H2,1-4H3
• InChIKey: UJGLDSWUTKTLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-methanesulfonylpropan-1-one
• IUPAC传统名: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-methanesulfonylpropan-1-one
• 别名: 3,4,4-trimethyl-1-[3-(methylsulfonyl)propanoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.158061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2830256
• LogD (pH = 7.4): -1.2830254
• Log P: -1.2830253
• 摩尔折射率: 65.106 cm^3
• 极化性: 26.341871 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -0.52
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3