N-(cyclohexylmethyl)-4-oxo-1-(propan-2-yl)-5-(thiomorpholine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 770731
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCSCC1)C(C)C)NCC1CCCCC1
• InChI: InChI=1S/C21H31N3O3S/c1-15(2)24-13-17(20(26)22-12-16-6-4-3-5-7-16)19(25)18(14-24)21(27)23-8-10-28-11-9-23/h13-16H,3-12H2,1-2H3,(H,22,26)
• InChIKey: GMGAEPAFUBJKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-4-oxo-1-(propan-2-yl)-5-(thiomorpholine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-1-isopropyl-4-oxo-5-(thiomorpholine-4-carbonyl)pyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-1-isopropyl-4-oxo-5-(4-thiomorpholinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.428961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.137253
• LogD (pH = 7.4): 2.1372538
• Log P: 2.1372538
• 摩尔折射率: 113.6667 cm^3
• 极化性: 43.43968 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.46
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4