methyl 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 372795
• 分子式: C20H28N2O4S2
• 平均质量: 424.57732
• 单一同位素质量: 424.14904939
• SMILES: c1(c(c2c(s1)CN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)C(=O)OC)S(=O)(=O)NC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C20H28N2O4S2/c1-20(2)13-6-5-12(15(20)9-13)10-22-8-7-14-16(11-22)27-19(28(24,25)21-3)17(14)18(23)26-4/h5,13,15,21H,6-11H2,1-4H3/t13-,15-/m0/s1
• InChIKey: AVHQXARIVIUCMW-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(methylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-[(methylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.757835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7873954
• LogD (pH = 7.4): 2.6960871
• Log P: 2.6967413
• 摩尔折射率: 111.2757 cm^3
• 极化性: 43.56815 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 4.46
• LOG S: -3.75
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4