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

• ChemBase编号: 402561
• 分子式: C22H32N2O5S2
• 平均质量: 468.62988
• 单一同位素质量: 468.17526413
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)C1CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)C1CCCC1
• InChI: InChI=1S/C22H32N2O5S2/c1-29-21(26)19-17-11-14-23(20(25)16-9-5-6-10-16)15-18(17)30-22(19)31(27,28)24-12-7-3-2-4-8-13-24/h16H,2-15H2,1H3
• InChIKey: VJWCDGOPKMZZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-cyclopentanecarbonyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-cyclopentanecarbonyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-6-(cyclopentylcarbonyl)-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): 3.7255993
• LogD (pH = 7.4): 3.7255998
• Log P: 3.7255998
• 摩尔折射率: 120.1531 cm^3
• 极化性: 47.299187 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: 3.33
• LOG S: -3.45
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3