4-(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methylbutanamide

• ChemBase编号: 769214
• 分子式: C15H20ClNO4S
• 平均质量: 345.8416
• 单一同位素质量: 345.08015681
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(C(=O)CCCc1ccc(Cl)cc1)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)CCCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C15H20ClNO4S/c1-17(13-9-22(20,21)10-14(13)18)15(19)4-2-3-11-5-7-12(16)8-6-11/h5-8,13-14,18H,2-4,9-10H2,1H3/t13-,14-/m1/s1
• InChIKey: DOPYIKMHLQYXLJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methylbutanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methylbutanamide
• 别名: 4-(4-chlorophenyl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.695775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8343744
• LogD (pH = 7.4): 0.83437437
• Log P: 0.83437455
• 摩尔折射率: 84.2225 cm^3
• 极化性: 34.11782 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.38
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5