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

• ChemBase编号: 661563
• 分子式: C22H22N4O5S2
• 平均质量: 486.56388
• 单一同位素质量: 486.10316182
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)c1cc3nccnc3cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C22H22N4O5S2/c1-31-21(28)19-15-6-11-25(20(27)14-4-5-16-17(12-14)24-8-7-23-16)13-18(15)32-22(19)33(29,30)26-9-2-3-10-26/h4-5,7-8,12H,2-3,6,9-11,13H2,1H3
• InChIKey: HANYZOKVAWKPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(pyrrolidine-1-sulfonyl)-6-(quinoxaline-6-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(pyrrolidine-1-sulfonyl)-6-(quinoxaline-6-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-pyrrolidinylsulfonyl)-6-(6-quinoxalinylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9029497
• LogD (pH = 7.4): 1.9029669
• Log P: 1.9029671
• 摩尔折射率: 121.8118 cm^3
• 极化性: 48.387295 Å^3
• 极化表面积: 109.77 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: 8
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.61
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 3