methyl 2-(azocane-1-sulfonyl)-6-(cyclohex-3-ene-1-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 641843
• 分子式: C23H32N2O5S2
• 平均质量: 480.64058
• 单一同位素质量: 480.17526413
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)C1CC=CCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C23H32N2O5S2/c1-30-22(27)20-18-12-15-24(21(26)17-10-6-5-7-11-17)16-19(18)31-23(20)32(28,29)25-13-8-3-2-4-9-14-25/h5-6,17H,2-4,7-16H2,1H3
• InChIKey: RDIPNRXQTYMKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-(cyclohex-3-ene-1-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-(cyclohex-3-ene-1-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-6-(3-cyclohexen-1-ylcarbonyl)-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): 3.8082461
• LogD (pH = 7.4): 3.8082466
• Log P: 3.8082466
• 摩尔折射率: 125.8707 cm^3
• 极化性: 48.882717 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.74
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3