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

• ChemBase编号: 854080
• 分子式: C17H26N2O4S2
• 平均质量: 386.52934
• 单一同位素质量: 386.13339932
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(CC2)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C17H26N2O4S2/c1-4-12(2)18-10-7-13-14(11-18)24-17(15(13)16(20)23-3)25(21,22)19-8-5-6-9-19/h12H,4-11H2,1-3H3
• InChIKey: COMPYTRLJHSETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(butan-2-yl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(pyrrolidine-1-sulfonyl)-6-(sec-butyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-sec-butyl-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): 1.7751354
• LogD (pH = 7.4): 2.7432861
• Log P: 2.7919712
• 摩尔折射率: 99.1691 cm^3
• 极化性: 39.035183 Å^3
• 极化表面积: 66.92 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: 2.97
• LOG S: -1.96
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3