methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 417939
• 分子式: C23H31N3O5S2
• 平均质量: 493.63934
• 单一同位素质量: 493.17051311
• SMILES: c1(c(c2c(s1)CN(C(=O)Cc1cn(cc1)C)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C23H31N3O5S2/c1-25-10-8-17(14-25)12-20(27)26-11-9-18-19(15-26)32-23(21(18)22(28)31-2)33(29,30)24-13-16-6-4-3-5-7-16/h8,10,14,16,24H,3-7,9,11-13,15H2,1-2H3
• InChIKey: QYRFZARWSHKDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylmethylsulfamoyl)-6-[2-(1-methylpyrrol-3-yl)acetyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.66619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3430555
• LogD (pH = 7.4): 3.1836877
• Log P: 3.3456697
• 摩尔折射率: 127.4336 cm^3
• 极化性: 49.719963 Å^3
• 极化表面积: 97.71 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: 7
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.93
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 6