N3-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 427715
• 分子式: C23H29F3N4O3
• 平均质量: 466.4965696
• 单一同位素质量: 466.21917547
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(C(F)(F)F)c2cccnc2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C23H29F3N4O3/c1-14(2)7-9-28-21(32)17-12-30(11-15(3)4)13-18(19(17)31)22(33)29-20(23(24,25)26)16-6-5-8-27-10-16/h5-6,8,10,12-15,20H,7,9,11H2,1-4H3,(H,28,32)(H,29,33)
• InChIKey: OZCOCUQVIMUHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-isobutyl-N-(3-methylbutyl)-4-oxo-N'-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9805214
• LogD (pH = 7.4): 3.0363743
• Log P: 3.041638
• 摩尔折射率: 118.2399 cm^3
• 极化性: 44.27098 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 9.337435

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -6.59
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7