N3-(butan-2-yl)-1-cyclopentyl-4-oxo-N5-[2-(propan-2-yloxy)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 573287
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCOC(C)C)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)NCCOC(C)C)C1CCCC1)C
• InChI: InChI=1S/C21H33N3O4/c1-5-15(4)23-21(27)18-13-24(16-8-6-7-9-16)12-17(19(18)25)20(26)22-10-11-28-14(2)3/h12-16H,5-11H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: ODOALPAQVKTXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(butan-2-yl)-1-cyclopentyl-4-oxo-N5-[2-(propan-2-yloxy)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-(2-isopropoxyethyl)-4-oxo-N5-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: N-(sec-butyl)-1-cyclopentyl-N'-(2-isopropoxyethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.961569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.041767
• LogD (pH = 7.4): 2.0417674
• Log P: 2.0417674
• 摩尔折射率: 108.813 cm^3
• 极化性: 41.80704 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -5.59
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7