methyl 2-(cyclopentylsulfamoyl)-6-[(3,4,5-trifluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 725814
• 分子式: C21H23F3N2O4S2
• 平均质量: 488.5435296
• 单一同位素质量: 488.10513389
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(Cc1cc(c(c(c1)F)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C21H23F3N2O4S2/c1-30-20(27)18-14-6-7-26(10-12-8-15(22)19(24)16(23)9-12)11-17(14)31-21(18)32(28,29)25-13-4-2-3-5-13/h8-9,13,25H,2-7,10-11H2,1H3
• InChIKey: DXWYMFZPJWLLIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopentylsulfamoyl)-6-[(3,4,5-trifluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopentylsulfamoyl)-6-[(3,4,5-trifluorophenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopentylamino)sulfonyl]-6-(3,4,5-trifluorobenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.70208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3066773
• LogD (pH = 7.4): 4.2211027
• Log P: 4.373873
• 摩尔折射率: 114.715 cm^3
• 极化性: 44.168533 Å^3
• 极化表面积: 75.71 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: 4.44
• LOG S: -4.71
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5