methyl 1-{[3-(furan-2-amido)-2-(methoxycarbonyl)thieno[2,3-b]pyridin-6-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 326525
• 分子式: C22H23N3O6S
• 平均质量: 457.49952
• 单一同位素质量: 457.13075647
• SMILES: c1(c(c2c(s1)nc(CN1C(C(=O)OC)CCCC1)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccco1)ccc(n2)CN1CCCCC1C(=O)OC
• InChI: InChI=1S/C22H23N3O6S/c1-29-21(27)15-6-3-4-10-25(15)12-13-8-9-14-17(24-19(26)16-7-5-11-31-16)18(22(28)30-2)32-20(14)23-13/h5,7-9,11,15H,3-4,6,10,12H2,1-2H3,(H,24,26)
• InChIKey: OTSVFYUYJQSYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[3-(furan-2-amido)-2-(methoxycarbonyl)thieno[2,3-b]pyridin-6-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[3-(furan-2-amido)-2-(methoxycarbonyl)thieno[2,3-b]pyridin-6-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-6-{[2-(methoxycarbonyl)-1-piperidinyl]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.452873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.50272
• LogD (pH = 7.4): 3.6090918
• Log P: 3.6461766
• 摩尔折射率: 117.6891 cm^3
• 极化性: 45.255104 Å^3
• 极化表面积: 110.97 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: 8
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.77
• 极化表面积: 110.97 Å^2
• 可自由旋转的化学键: 6