N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-5-oxo-5-phenylpentanamide

• ChemBase编号: 852175
• 分子式: C17H23NO5S
• 平均质量: 353.43322
• 单一同位素质量: 353.12969384
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(C(=O)CCCC(=O)c1ccccc1)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C17H23NO5S/c1-2-18(14-11-24(22,23)12-16(14)20)17(21)10-6-9-15(19)13-7-4-3-5-8-13/h3-5,7-8,14,16,20H,2,6,9-12H2,1H3/t14-,16-/m0/s1
• InChIKey: VJFSIMWMCJZVHF-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-5-oxo-5-phenylpentanamide
• IUPAC传统名: N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-5-oxo-5-phenylpentanamide
• 别名: N-ethyl-N-[(3R*,4R*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-5-oxo-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 13.69361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11266909
• LogD (pH = 7.4): -0.11266907
• Log P: -0.11266885
• 摩尔折射率: 89.5538 cm^3
• 极化性: 35.964207 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.98
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 7