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

• ChemBase编号: 837018
• 分子式: C23H27F3N4O3
• 平均质量: 464.4806896
• 单一同位素质量: 464.2035254
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CC(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)NC1CCCC1)C
• InChI: InChI=1S/C23H27F3N4O3/c1-14(2)11-30-12-17(21(32)28-16-7-3-4-8-16)19(31)18(13-30)22(33)29-20(23(24,25)26)15-6-5-9-27-10-15/h5-6,9-10,12-14,16,20H,3-4,7-8,11H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: FVSJUVPKGCASGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.470172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7243218
• LogD (pH = 7.4): 2.7813177
• Log P: 2.7854216
• 摩尔折射率: 116.2309 cm^3
• 极化性: 43.565945 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -6.29
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6