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

• ChemBase编号: 855388
• 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)C1CCCC1)C(=O)NCCC(C)C)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)NCC(N1CCOCC1)(C)C)C1CCCC1)C
• InChI: InChI=1S/C25H40N4O4/c1-18(2)9-10-26-23(31)20-15-28(19-7-5-6-8-19)16-21(22(20)30)24(32)27-17-25(3,4)29-11-13-33-14-12-29/h15-16,18-19H,5-14,17H2,1-4H3,(H,26,31)(H,27,32)
• InChIKey: TWZQIXXLRCYSEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.452622
• LogD (pH = 7.4): 2.107706
• Log P: 2.1276684
• 摩尔折射率: 129.4835 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.1
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 8