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

• ChemBase编号: 379120
• 分子式: C21H23FN2O5S2
• 平均质量: 466.5461232
• 单一同位素质量: 466.10324207
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)Cc1c(F)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O5S2/c1-29-20(26)19-15-8-11-23(18(25)12-14-6-2-3-7-16(14)22)13-17(15)30-21(19)31(27,28)24-9-4-5-10-24/h2-3,6-7H,4-5,8-13H2,1H3
• InChIKey: XTNUKZNQAAZQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(2-fluorophenyl)acetyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(2-fluorophenyl)acetyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2-fluorophenyl)acetyl]-2-(1-pyrrolidinylsulfonyl)-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): 2.700002
• LogD (pH = 7.4): 2.700002
• Log P: 2.700002
• 摩尔折射率: 114.6872 cm^3
• 极化性: 44.469223 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 2.09
• LOG S: -3.95
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4