3-{[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid

• ChemBase编号: 722782
• 分子式: C15H22N2O6S2
• 平均质量: 390.47498
• 单一同位素质量: 390.09192843
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C15H22N2O6S2/c1-16(2)11-5-7-17(9-10(11)3-4-13(18)19)25(22,23)12-6-8-24-14(12)15(20)21/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+/m1/s1
• InChIKey: XXFQSYSJKROYQS-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid
• IUPAC传统名: 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-ylsulfonyl]thiophene-2-carboxylic acid
• 别名: 3-{[(3R*,4S*)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9571831
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5467153
• LogD (pH = 7.4): -5.205978
• Log P: -2.2978952
• 摩尔折射率: 92.8903 cm^3
• 极化性: 36.570465 Å^3
• 极化表面积: 115.22 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: 7
• 质子供体: 2
• Log P: 1.04
• LOG S: -5.0
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 6