4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 525115
• 分子式: C12H21NO4S
• 平均质量: 275.36444
• 单一同位素质量: 275.11912916
• SMILES: N1(C(=O)C2CCS(=O)(=O)CC2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H21NO4S/c1-9-7-13(8-12(9,2)15)11(14)10-3-5-18(16,17)6-4-10/h9-10,15H,3-8H2,1-2H3/t9-,12+/m1/s1
• InChIKey: BFBFDURNNOXDNB-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: (3R*,4R*)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2650744
• LogD (pH = 7.4): -1.2650732
• Log P: -1.2650731
• 摩尔折射率: 68.278 cm^3
• 极化性: 27.458158 Å^3
• 极化表面积: 74.68 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: 4
• 质子供体: 1
• Log P: -1.14
• LOG S: -0.23
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 1