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

• ChemBase编号: 429297
• 分子式: C22H28N2O4S2
• 平均质量: 448.59872
• 单一同位素质量: 448.14904939
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(CC(c1ccccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)CC(c1ccccc1)C
• InChI: InChI=1S/C22H28N2O4S2/c1-16(17-8-4-3-5-9-17)14-23-13-10-18-19(15-23)29-22(20(18)21(25)28-2)30(26,27)24-11-6-7-12-24/h3-5,8-9,16H,6-7,10-15H2,1-2H3
• InChIKey: QRQMUOJNIKRYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-phenylpropyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-phenylpropyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-phenylpropyl)-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): 2.229255
• LogD (pH = 7.4): 3.6836712
• Log P: 3.874173
• 摩尔折射率: 119.3169 cm^3
• 极化性: 46.667294 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: 4.15
• LOG S: -3.61
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5