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

• ChemBase编号: 688199
• 分子式: C22H27FN2O4S2
• 平均质量: 466.5891832
• 单一同位素质量: 466.13962757
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(Cc1ccc(F)cc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN2O4S2/c1-15(13-16-5-7-17(23)8-6-16)24-12-9-18-19(14-24)30-22(20(18)21(26)29-2)31(27,28)25-10-3-4-11-25/h5-8,15H,3-4,9-14H2,1-2H3
• InChIKey: IMCFZYZKZPDIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[1-(4-fluorophenyl)propan-2-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[1-(4-fluorophenyl)propan-2-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[2-(4-fluorophenyl)-1-methylethyl]-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): 2.7455785
• LogD (pH = 7.4): 3.9702551
• Log P: 4.068477
• 摩尔折射率: 119.4805 cm^3
• 极化性: 46.385845 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 4.2
• LOG S: -3.66
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5