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

• ChemBase编号: 470500
• 分子式: C20H21FN2O5S2
• 平均质量: 452.5195432
• 单一同位素质量: 452.087592
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)c1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O5S2/c1-28-19(25)17-15-7-10-22(18(24)13-5-4-6-14(21)11-13)12-16(15)29-20(17)30(26,27)23-8-2-3-9-23/h4-6,11H,2-3,7-10,12H2,1H3
• InChIKey: PKMHWLGMIGUGMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3-fluorobenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(3-fluorobenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-fluorobenzoyl)-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): 2.7198365
• LogD (pH = 7.4): 2.7198365
• Log P: 2.7198365
• 摩尔折射率: 110.6358 cm^3
• 极化性: 42.44391 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.93
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3