1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one

• ChemBase编号: 338172
• 分子式: C10H19NO4S
• 平均质量: 249.32716
• 单一同位素质量: 249.10347909
• SMILES: N1(C(=O)CCS(=O)(=O)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCS(=O)(=O)C
• InChI: InChI=1S/C10H19NO4S/c1-8-6-11(7-10(8,2)13)9(12)4-5-16(3,14)15/h8,13H,4-7H2,1-3H3/t8-,10+/m1/s1
• InChIKey: YFUDIEYRVNSOFN-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• 别名: (3R*,4R*)-3,4-dimethyl-1-[3-(methylsulfonyl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.775377
• LogD (pH = 7.4): -1.7753769
• Log P: -1.7753769
• 摩尔折射率: 60.7631 cm^3
• 极化性: 24.51585 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: -1.24
• LOG S: 0.04
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3