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

• ChemBase编号: 780119
• 分子式: C17H23F3N2O4S2
• 平均质量: 440.5007296
• 单一同位素质量: 440.10513389
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(CC2)CCCC(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)CCCC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O4S2/c1-26-15(23)14-12-5-10-21(7-4-6-17(18,19)20)11-13(12)27-16(14)28(24,25)22-8-2-3-9-22/h2-11H2,1H3
• InChIKey: OHJYMXHCEKGYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(pyrrolidine-1-sulfonyl)-6-(4,4,4-trifluorobutyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(pyrrolidine-1-sulfonyl)-6-(4,4,4-trifluorobutyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-pyrrolidinylsulfonyl)-6-(4,4,4-trifluorobutyl)-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): 2.3092608
• LogD (pH = 7.4): 2.9886494
• Log P: 3.0101264
• 摩尔折射率: 100.1346 cm^3
• 极化性: 38.491947 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.21
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5