methyl (2R,3S,4S)-3-(acetyloxy)-4-benzamidothiolane-2-carboxylate

• ChemBase编号: 184450
• 分子式: C15H17NO5S
• 平均质量: 323.36418
• 单一同位素质量: 323.08274365
• SMILES: [C@@H]1([C@H]([C@H](NC(=O)c2ccccc2)CS1)OC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1SC[C@H]([C@@H]1OC(=O)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H17NO5S/c1-9(17)21-12-11(8-22-13(12)15(19)20-2)16-14(18)10-6-4-3-5-7-10/h3-7,11-13H,8H2,1-2H3,(H,16,18)/t11-,12+,13-/m1/s1
• InChIKey: WNBOFWNHZSGIQT-FRRDWIJNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,3S,4S)-3-(acetyloxy)-4-benzamidothiolane-2-carboxylate
• IUPAC传统名: methyl (2R,3S,4S)-3-(acetyloxy)-4-benzamidothiolane-2-carboxylate

登记号

• PubChem SID: 164240360
• PubChem CID: 11872794

理论计算性质

• Acid pKa: 15.049687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0634632
• LogD (pH = 7.4): 1.0634637
• Log P: 1.0634637
• 摩尔折射率: 80.7208 cm^3
• 极化性: 31.840254 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds