methyl 6-cyclopentyl-2-[(cyclopropylmethyl)(propyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 517615
• 分子式: C21H32N2O4S2
• 平均质量: 440.61978
• 单一同位素质量: 440.18034951
• SMILES: c1(S(=O)(=O)N(CC2CC2)CCC)c(c2c(s1)CN(CC2)C1CCCC1)C(=O)OC
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C1CCCC1)CC1CC1
• InChI: InChI=1S/C21H32N2O4S2/c1-3-11-23(13-15-8-9-15)29(25,26)21-19(20(24)27-2)17-10-12-22(14-18(17)28-21)16-6-4-5-7-16/h15-16H,3-14H2,1-2H3
• InChIKey: QSHUGCFUWBMZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-cyclopentyl-2-[(cyclopropylmethyl)(propyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-cyclopentyl-2-[cyclopropylmethyl(propyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-cyclopentyl-2-{[(cyclopropylmethyl)(propyl)amino]sulfonyl}-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): 2.9465997
• LogD (pH = 7.4): 4.0369267
• Log P: 4.104878
• 摩尔折射率: 115.5645 cm^3
• 极化性: 45.648254 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.43
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5