ethyl 5-({[1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-3-yl]formamido}methyl)furan-2-carboxylate

• ChemBase编号: 827485
• 分子式: C25H31N3O6
• 平均质量: 469.53014
• 单一同位素质量: 469.22128573
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1oc(C(=O)OCC)cc1)C(=O)N1CCCCC1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C25H31N3O6/c1-2-33-25(32)21-11-10-18(34-21)14-26-23(30)19-15-28(17-8-4-5-9-17)16-20(22(19)29)24(31)27-12-6-3-7-13-27/h10-11,15-17H,2-9,12-14H2,1H3,(H,26,30)
• InChIKey: YZJKVKFWXICCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-3-yl]formamido}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridin-3-yl]formamido}methyl)furan-2-carboxylate
• 别名: ethyl 5-[({[1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinyl]carbonyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 13.016213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1585019
• LogD (pH = 7.4): 2.1585016
• Log P: 2.1585026
• 摩尔折射率: 125.6043 cm^3
• 极化性: 47.645645 Å^3
• 极化表面积: 109.16 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: 1
• Log P: 1.33
• LOG S: -6.63
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 6