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

• ChemBase编号: 400814
• 分子式: C25H38N4O4
• 平均质量: 458.59362
• 单一同位素质量: 458.28930572
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C25H38N4O4/c1-25(2,29-10-12-33-13-11-29)17-27-24(32)21-16-28(19-8-9-19)15-20(22(21)30)23(31)26-14-18-6-4-3-5-7-18/h15-16,18-19H,3-14,17H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: REPGWOGLAJWHOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.953437
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0668498
• LogD (pH = 7.4): 1.7219337
• Log P: 1.7418963
• 摩尔折射率: 127.6043 cm^3
• 极化性: 49.240227 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -4.21
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 8