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

• ChemBase编号: 605737
• 分子式: C14H19NO5S
• 平均质量: 313.36936
• 单一同位素质量: 313.09839371
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1c(C(=O)O)cccc1)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C14H19NO5S/c1-2-15(12-8-21(19,20)9-13(12)16)7-10-5-3-4-6-11(10)14(17)18/h3-6,12-13,16H,2,7-9H2,1H3,(H,17,18)/t12-,13-/m0/s1
• InChIKey: RHBAGGPXEQIGNN-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.333451
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5250268
• LogD (pH = 7.4): -3.0886831
• Log P: -2.5156941
• 摩尔折射率: 77.84 cm^3
• 极化性: 31.200722 Å^3
• 极化表面积: 94.91 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: 6
• 质子供体: 2
• Log P: -1.5
• LOG S: -0.2
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 5