methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-(2-cyclopropylacetyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 622397
• 分子式: C21H30N2O5S2
• 平均质量: 454.6033
• 单一同位素质量: 454.15961407
• SMILES: c1(c(c2c(s1)CN(C(=O)CC1CC1)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)C(=O)CC1CC1
• InChI: InChI=1S/C21H30N2O5S2/c1-28-20(25)19-16-9-10-23(18(24)11-14-7-8-14)13-17(16)29-21(19)30(26,27)22-12-15-5-3-2-4-6-15/h14-15,22H,2-13H2,1H3
• InChIKey: TZAHZJJMZUWCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-(2-cyclopropylacetyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylmethylsulfamoyl)-6-(2-cyclopropylacetyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-(cyclopropylacetyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6661906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.173553
• LogD (pH = 7.4): 3.0141854
• Log P: 3.1761675
• 摩尔折射率: 115.0305 cm^3
• 极化性: 45.469303 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.09
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6