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

• ChemBase编号: 615572
• 分子式: C22H23FN2O5S2
• 平均质量: 478.5568232
• 单一同位素质量: 478.10324207
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)/C=C/c1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O5S2/c1-30-21(27)20-17-9-12-24(19(26)8-7-15-5-4-6-16(23)13-15)14-18(17)31-22(20)32(28,29)25-10-2-3-11-25/h4-8,13H,2-3,9-12,14H2,1H3/b8-7+
• InChIKey: LCLYGHIGEULHIK-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-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): 3.2250936
• LogD (pH = 7.4): 3.225094
• Log P: 3.225094
• 摩尔折射率: 120.3815 cm^3
• 极化性: 46.114597 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: 3.44
• LOG S: -5.0
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4