N3-tert-butyl-1-cyclohexyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 468899
• 分子式: C25H40N4O4
• 平均质量: 460.6095
• 单一同位素质量: 460.30495578
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(N1CCOCC1)(C)C)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C25H40N4O4/c1-24(2,3)27-23(32)20-16-28(18-9-7-6-8-10-18)15-19(21(20)30)22(31)26-17-25(4,5)29-11-13-33-14-12-29/h15-16,18H,6-14,17H2,1-5H3,(H,26,31)(H,27,32)
• InChIKey: UHAVCKWYCIZFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-1-cyclohexyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-cyclohexyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-N'-[2-methyl-2-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.005207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3402323
• LogD (pH = 7.4): 1.9953161
• Log P: 2.0152786
• 摩尔折射率: 129.4679 cm^3
• 极化性: 49.96298 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -4.93
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7