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

• ChemBase编号: 501453
• 分子式: C24H26N2O5S2
• 平均质量: 486.60364
• 单一同位素质量: 486.12831394
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)C)c(c2c(s1)CN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1)C)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H26N2O5S2/c1-14-4-3-5-17(10-14)25-33(29,30)24-21(23(28)31-2)18-8-9-26(13-20(18)32-24)22(27)19-12-15-6-7-16(19)11-15/h3-7,10,15-16,19,25H,8-9,11-13H2,1-2H3/t15-,16+,19+/m1/s1
• InChIKey: ODGBCFIJHHXWQY-GJYPPUQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.6934485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4978197
• LogD (pH = 7.4): 2.7998478
• Log P: 3.6821907
• 摩尔折射率: 127.1428 cm^3
• 极化性: 49.174946 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.96
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4