2-{[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl](methyl)amino}-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 717559
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(CC(=O)NCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)CN([C@@H]1CS(=O)(=O)C[C@H]1O)C
• InChI: InChI=1S/C15H22N2O5S/c1-17(12-9-23(20,21)10-13(12)18)8-15(19)16-7-11-5-3-4-6-14(11)22-2/h3-6,12-13,18H,7-10H2,1-2H3,(H,16,19)/t12-,13-/m1/s1
• InChIKey: OELOSKZHXBNHJQ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl](methyl)amino}-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl](methyl)amino}-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl](methyl)amino]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.679252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3726772
• LogD (pH = 7.4): -1.260164
• Log P: -1.258523
• 摩尔折射率: 85.1019 cm^3
• 极化性: 34.442493 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.15
• LOG S: -3.14
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6