4-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 540397
• 分子式: C17H25NO5S
• 平均质量: 355.4491
• 单一同位素质量: 355.14534391
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1cc(c(c(c1)C)OC(=O)C)C)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C17H25NO5S/c1-5-18(15-9-24(21,22)10-16(15)20)8-14-6-11(2)17(12(3)7-14)23-13(4)19/h6-7,15-16,20H,5,8-10H2,1-4H3/t15-,16-/m0/s1
• InChIKey: YUOSWZCBJKQJHL-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({ethyl[(3R*,4R*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 13.712768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08430731
• LogD (pH = 7.4): 0.93877226
• Log P: 0.9953432
• 摩尔折射率: 91.7986 cm^3
• 极化性: 36.801205 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.21
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 6