2-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 705811
• 分子式: C15H23N3O5S2
• 平均质量: 389.49022
• 单一同位素质量: 389.10791285
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)N(C)C
• InChI: InChI=1S/C15H23N3O5S2/c1-17(2)9-5-10(8-19)18(7-9)25(22,23)15-13(14(20)21)11-3-4-16-6-12(11)24-15/h9-10,16,19H,3-8H2,1-2H3,(H,20,21)/t9-,10+/m1/s1
• InChIKey: UZFHVJLIWQJKLD-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8388753
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.7819424
• LogD (pH = 7.4): -3.1917007
• Log P: -3.107439
• 摩尔折射率: 94.4211 cm^3
• 极化性: 37.33886 Å^3
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.84
• LOG S: -1.32
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 4