methyl 2-(benzylsulfamoyl)-6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 771698
• 分子式: C24H26N2O5S2
• 平均质量: 486.60364
• 单一同位素质量: 486.12831394
• SMILES: c1(c(c2c(s1)CN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H26N2O5S2/c1-31-23(28)21-18-9-10-26(22(27)19-12-16-7-8-17(19)11-16)14-20(18)32-24(21)33(29,30)25-13-15-5-3-2-4-6-15/h2-8,16-17,19,25H,9-14H2,1H3/t16-,17+,19-/m1/s1
• InChIKey: ZFAZGXVIBVEPPW-ZIFCJYIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(benzylsulfamoyl)-6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(benzylsulfamoyl)-6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(benzylamino)sulfonyl]-6-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6527696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2325869
• LogD (pH = 7.4): 3.0693307
• Log P: 3.2352839
• 摩尔折射率: 126.9366 cm^3
• 极化性: 49.252594 Å^3
• 极化表面积: 92.78 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: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.44
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5