methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(4-methyl-2-oxopentanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 578224
• 分子式: C23H32N2O6S2
• 平均质量: 496.63998
• 单一同位素质量: 496.17017875
• SMILES: c1(c(c2c(s1)CN(C(=O)C(=O)CC(C)C)CC2)C(=O)OC)S(=O)(=O)NCCC1=CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC1=CCCCC1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C23H32N2O6S2/c1-15(2)13-18(26)21(27)25-12-10-17-19(14-25)32-23(20(17)22(28)31-3)33(29,30)24-11-9-16-7-5-4-6-8-16/h7,15,24H,4-6,8-14H2,1-3H3
• InChIKey: LCLGQTHKFKWZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(4-methyl-2-oxopentanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(4-methyl-2-oxopentanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(1-cyclohexen-1-yl)ethyl]amino}sulfonyl)-6-(4-methyl-2-oxopentanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6660476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8875334
• LogD (pH = 7.4): 3.7281246
• Log P: 3.8901486
• 摩尔折射率: 127.7067 cm^3
• 极化性: 49.717224 Å^3
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.7
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 7