1-cyclopentyl-N3-methyl-N5-(2-methylpropyl)-4-oxo-N3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 316535
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC(C)C)C(=O)N(Cc1nc(cs1)c1ccccc1)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1scc(n1)c1ccccc1)C)C1CCCC1)C
• InChI: InChI=1S/C27H32N4O3S/c1-18(2)13-28-26(33)21-14-31(20-11-7-8-12-20)15-22(25(21)32)27(34)30(3)16-24-29-23(17-35-24)19-9-5-4-6-10-19/h4-6,9-10,14-15,17-18,20H,7-8,11-13,16H2,1-3H3,(H,28,33)
• InChIKey: OILONMMRLSXSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-methyl-N5-(2-methylpropyl)-4-oxo-N3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-methyl-N5-(2-methylpropyl)-4-oxo-N3-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N'-isobutyl-N-methyl-4-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.078754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9769232
• LogD (pH = 7.4): 3.9769416
• Log P: 3.9769418
• 摩尔折射率: 137.4638 cm^3
• 极化性: 53.88231 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -7.38
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7