1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 693839
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCc1sccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)NCCc1cccs1
• InChI: InChI=1S/C23H29N3O3S/c27-21-19(22(28)24-11-10-18-9-6-14-30-18)15-26(17-7-2-1-3-8-17)16-20(21)23(29)25-12-4-5-13-25/h6,9,14-17H,1-5,7-8,10-13H2,(H,24,28)
• InChIKey: TZCIYEIIOVSHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-cyclohexyl-4-oxo-5-(1-pyrrolidinylcarbonyl)-N-[2-(2-thienyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.275008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.019512
• LogD (pH = 7.4): 3.0195124
• Log P: 3.0195124
• 摩尔折射率: 118.3173 cm^3
• 极化性: 44.94878 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -6.74
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6