methyl 6-(3-phenylprop-2-ynoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 498306
• 分子式: C22H22N2O5S2
• 平均质量: 458.55048
• 单一同位素质量: 458.09701381
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)C#Cc1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C22H22N2O5S2/c1-29-21(26)20-17-11-14-23(19(25)10-9-16-7-3-2-4-8-16)15-18(17)30-22(20)31(27,28)24-12-5-6-13-24/h2-4,7-8H,5-6,11-15H2,1H3
• InChIKey: SISVZHFPJOKIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3-phenylprop-2-ynoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(3-phenylprop-2-ynoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-phenyl-2-propynoyl)-2-(1-pyrrolidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0985096
• LogD (pH = 7.4): 3.0985096
• Log P: 3.0985096
• 摩尔折射率: 115.5535 cm^3
• 极化性: 45.458878 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 2.84
• LOG S: -4.84
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4